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_290-fab36f29/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_290-fab36f29/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_290-fab36f29/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_290-fab36f29/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_290-fab36f29/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_290-fab36f29/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_290-fab36f29/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_290-fab36f29/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_290-fab36f29/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_290-fab36f29/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_290-fab36f29/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_290-fab36f29/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_290-fab36f29/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_290-fab36f29/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_290-fab36f29/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_290-fab36f29/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_290-fab36f29/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_290-fab36f29/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_290-fab36f29/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_290-fab36f29/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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -390.739962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.739962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641159 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -107.511 Base-Backbone interact. energy: 0.470 local terms energy: -114.253621 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559204 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.797 local terms energy: -105.145867 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 20.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -412.047400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.657830 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -116.776 Base-Backbone interact. energy: -0.915 local terms energy: -119.545282 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -395.204635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.701811 (E_RNA) where: Base-Base interactions energy: -295.604 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.130 local terms energy: -107.590787 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639037 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.297 local terms energy: -118.850159 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -437.394442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.394442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.445514 (E_RNA) where: Base-Base interactions energy: -333.995 where: short stacking energy: -122.743 Base-Backbone interact. energy: 0.150 local terms energy: -111.517470 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632104 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.080 local terms energy: -107.968023 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -475.809784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.809784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823221 (E_RNA) where: Base-Base interactions energy: -357.097 where: short stacking energy: -133.568 Base-Backbone interact. energy: -1.285 local terms energy: -124.212196 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -399.045651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.045651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.102882 (E_RNA) where: Base-Base interactions energy: -302.040 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.313 local terms energy: -114.749024 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 18.057 (S_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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -492.353471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.353471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.028987 (E_RNA) where: Base-Base interactions energy: -353.969 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.735 local terms energy: -141.325537 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -472.638497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588180 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.835 local terms energy: -136.711203 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -405.153424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.153424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.038846 (E_RNA) where: Base-Base interactions energy: -311.506 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.242 local terms energy: -111.290241 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 17.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -512.284651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.059626 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.574 local terms energy: -138.406860 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -481.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778403 (E_RNA) where: Base-Base interactions energy: -351.697 where: short stacking energy: -133.914 Base-Backbone interact. energy: -1.604 local terms energy: -136.477569 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -464.160405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.160405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.344004 (E_RNA) where: Base-Base interactions energy: -343.379 where: short stacking energy: -126.778 Base-Backbone interact. energy: -0.069 local terms energy: -128.896091 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -487.114599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.114599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.589626 (E_RNA) where: Base-Base interactions energy: -358.985 where: short stacking energy: -137.071 Base-Backbone interact. energy: 1.931 local terms energy: -134.536413 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -461.276900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.276900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959933 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.993 local terms energy: -130.477848 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -402.760745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.760745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.366721 (E_RNA) where: Base-Base interactions energy: -316.277 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.439 local terms energy: -107.650323 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 21.606 (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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -516.854982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.854982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129292 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -142.276 Base-Backbone interact. energy: -1.029 local terms energy: -143.483726 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -485.109170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.109170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.860972 (E_RNA) where: Base-Base interactions energy: -356.867 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.592 local terms energy: -133.401516 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -465.768660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.768660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.561420 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.067 local terms energy: -130.707629 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -468.893034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.893034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.374215 (E_RNA) where: Base-Base interactions energy: -346.599 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.140 local terms energy: -128.635062 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 6.481 (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: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -477.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242244 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.134 local terms energy: -122.285969 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -393.776199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.776199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.048972 (E_RNA) where: Base-Base interactions energy: -298.457 where: short stacking energy: -113.235 Base-Backbone interact. energy: -0.493 local terms energy: -125.098681 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 30.273 (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: 12 Temperature: 0.900000 Total energy: -528.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591946 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.229 local terms energy: -138.405857 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.884 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -510.029459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.029459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.135895 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -138.992 Base-Backbone interact. energy: -1.303 local terms energy: -134.911505 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -508.582928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.582928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.149037 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -134.120 Base-Backbone interact. energy: -1.203 local terms energy: -137.703971 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -492.544875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.459176 (E_RNA) where: Base-Base interactions energy: -360.467 where: short stacking energy: -132.570 Base-Backbone interact. energy: -0.127 local terms energy: -134.864959 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -449.978126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.978126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.149603 (E_RNA) where: Base-Base interactions energy: -320.488 where: short stacking energy: -125.767 Base-Backbone interact. energy: -0.550 local terms energy: -137.112182 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 8.171 (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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -472.832694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.832694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.813176 (E_RNA) where: Base-Base interactions energy: -352.800 where: short stacking energy: -134.865 Base-Backbone interact. energy: -0.644 local terms energy: -127.369987 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -474.227098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.227098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.359060 (E_RNA) where: Base-Base interactions energy: -349.685 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.046 local terms energy: -128.628288 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -456.122549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.122549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.662657 (E_RNA) where: Base-Base interactions energy: -336.480 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.003 local terms energy: -126.179202 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -400.325547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.325547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.061148 (E_RNA) where: Base-Base interactions energy: -310.678 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.729 local terms energy: -114.350492 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 24.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -534.159881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955931 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.342 local terms energy: -141.187275 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 3.796 (S_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: 13 Temperature: 0.950000 Total energy: -504.977097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.977097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.916932 (E_RNA) where: Base-Base interactions energy: -375.252 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.840 local terms energy: -136.995216 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -504.909106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.909106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.630485 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -137.657 Base-Backbone interact. energy: -1.560 local terms energy: -133.877112 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -501.062899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.062899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.075490 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -140.435 Base-Backbone interact. energy: 0.257 local terms energy: -120.361325 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.759662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.549300 (E_RNA) where: Base-Base interactions energy: -336.268 where: short stacking energy: -136.398 Base-Backbone interact. energy: 0.425 local terms energy: -138.829979 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -440.863718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.863718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.283658 (E_RNA) where: Base-Base interactions energy: -320.225 where: short stacking energy: -129.042 Base-Backbone interact. energy: 0.001 local terms energy: -127.059522 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 6.420 (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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -484.654944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.654944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.081341 (E_RNA) where: Base-Base interactions energy: -373.499 where: short stacking energy: -138.330 Base-Backbone interact. energy: 0.376 local terms energy: -116.958287 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -494.200796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.200796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170061 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.082 local terms energy: -129.247327 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -468.817039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.817039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.756569 (E_RNA) where: Base-Base interactions energy: -339.538 where: short stacking energy: -125.138 Base-Backbone interact. energy: 0.333 local terms energy: -134.552031 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -401.584705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.584705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.029102 (E_RNA) where: Base-Base interactions energy: -316.286 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.119 local terms energy: -106.623556 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 21.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -519.584319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.584319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.949974 (E_RNA) where: Base-Base interactions energy: -391.020 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.272 local terms energy: -132.657279 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -39.237 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -511.426094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.426094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.082632 (E_RNA) where: Base-Base interactions energy: -378.673 where: short stacking energy: -138.371 Base-Backbone interact. energy: -1.372 local terms energy: -134.038307 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -514.293324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.293324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.209970 (E_RNA) where: Base-Base interactions energy: -379.917 where: short stacking energy: -146.222 Base-Backbone interact. energy: 1.463 local terms energy: -138.756760 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -494.892616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.892616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.231614 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.516 local terms energy: -132.685176 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 4.339 (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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -476.025435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.025435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487345 (E_RNA) where: Base-Base interactions energy: -338.830 where: short stacking energy: -131.064 Base-Backbone interact. energy: 0.813 local terms energy: -150.470481 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 12.462 (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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.584833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.282854 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -133.602 Base-Backbone interact. energy: -1.046 local terms energy: -134.865944 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -498.878599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.906891 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.130 local terms energy: -135.963269 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 1.028 (S_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: 14 Temperature: 1.250000 Total energy: -456.421006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.421006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.198971 (E_RNA) where: Base-Base interactions energy: -348.239 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.245 local terms energy: -112.715643 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -33.753 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: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -479.941541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.941541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.813236 (E_RNA) where: Base-Base interactions energy: -349.234 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.366 local terms energy: -133.213286 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -412.524213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.524213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.210548 (E_RNA) where: Base-Base interactions energy: -328.351 where: short stacking energy: -125.459 Base-Backbone interact. energy: -0.642 local terms energy: -107.217231 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 23.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -527.295354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.295354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.229122 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -149.571 Base-Backbone interact. energy: 0.748 local terms energy: -145.391820 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 5.934 (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: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -525.656040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.666833 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.015 local terms energy: -135.719729 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -501.459942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.459942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.949038 (E_RNA) where: Base-Base interactions energy: -374.102 where: short stacking energy: -136.698 Base-Backbone interact. energy: 0.871 local terms energy: -130.717837 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -485.682922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.682922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.537624 (E_RNA) where: Base-Base interactions energy: -351.448 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.200 local terms energy: -144.890274 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 10.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -501.973472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.973472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.767177 (E_RNA) where: Base-Base interactions energy: -368.622 where: short stacking energy: -140.111 Base-Backbone interact. energy: -1.330 local terms energy: -136.814402 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -502.005933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.340659 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.122 local terms energy: -128.454262 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -37.875 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: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -441.008167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.008167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.970153 (E_RNA) where: Base-Base interactions energy: -326.699 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.972 local terms energy: -119.541629 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 5.962 (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: 15 Temperature: 1.250000 Total energy: -468.144293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.144293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601706 (E_RNA) where: Base-Base interactions energy: -338.644 where: short stacking energy: -132.705 Base-Backbone interact. energy: -0.068 local terms energy: -136.434665 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -457.485729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.485729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.718093 (E_RNA) where: Base-Base interactions energy: -341.727 where: short stacking energy: -128.542 Base-Backbone interact. energy: 0.579 local terms energy: -124.569923 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -381.642566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.642566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.129801 (E_RNA) where: Base-Base interactions energy: -301.253 where: short stacking energy: -105.745 Base-Backbone interact. energy: -0.560 local terms energy: -103.316841 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 23.487 (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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -537.164198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.164198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.149977 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.097 local terms energy: -156.583008 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -518.230817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.230817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.290512 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.441 local terms energy: -147.855409 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -515.764681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.764681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.497591 (E_RNA) where: Base-Base interactions energy: -382.685 where: short stacking energy: -142.897 Base-Backbone interact. energy: 0.361 local terms energy: -135.869886 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -489.541104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.541104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.052432 (E_RNA) where: Base-Base interactions energy: -353.946 where: short stacking energy: -134.290 Base-Backbone interact. energy: -1.243 local terms energy: -136.862859 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 2.511 (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: 16 Temperature: 1.100000 Total energy: -519.748748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.748748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264240 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -139.723 Base-Backbone interact. energy: 0.594 local terms energy: -135.338967 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -497.031093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.031093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.054404 (E_RNA) where: Base-Base interactions energy: -363.232 where: short stacking energy: -139.009 Base-Backbone interact. energy: -0.693 local terms energy: -140.129523 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 7.023 (S_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: 16 Temperature: 1.200000 Total energy: -498.350924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.350924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.595792 (E_RNA) where: Base-Base interactions energy: -357.180 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.145 local terms energy: -149.270816 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -429.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.540610 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.376 local terms energy: -126.851643 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -454.864732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.864732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.424432 (E_RNA) where: Base-Base interactions energy: -335.807 where: short stacking energy: -127.551 Base-Backbone interact. energy: 1.522 local terms energy: -122.139626 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 1.560 (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: 16 Temperature: 1.350000 Total energy: -397.227162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.227162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.505674 (E_RNA) where: Base-Base interactions energy: -302.621 where: short stacking energy: -118.796 Base-Backbone interact. energy: -0.393 local terms energy: -115.491817 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 21.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -535.286451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.286451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542807 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -153.605 Base-Backbone interact. energy: 1.385 local terms energy: -125.488069 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -520.778808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.778808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.379895 (E_RNA) where: Base-Base interactions energy: -379.847 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.597 local terms energy: -145.384486 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -510.709992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.709992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.161267 (E_RNA) where: Base-Base interactions energy: -379.227 where: short stacking energy: -147.244 Base-Backbone interact. energy: -1.062 local terms energy: -135.872299 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -531.246916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.246916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429434 (E_RNA) where: Base-Base interactions energy: -378.343 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.014 local terms energy: -154.072346 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -472.054254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.054254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.066048 (E_RNA) where: Base-Base interactions energy: -343.337 where: short stacking energy: -128.032 Base-Backbone interact. energy: -0.462 local terms energy: -136.267205 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 8.012 (S_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: 17 Temperature: 1.150000 Total energy: -475.855934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.855934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.214691 (E_RNA) where: Base-Base interactions energy: -348.041 where: short stacking energy: -138.391 Base-Backbone interact. energy: 2.290 local terms energy: -136.463562 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 6.359 (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: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -487.478689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.478689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.041027 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -139.108 Base-Backbone interact. energy: 0.695 local terms energy: -129.691940 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -429.993840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.993840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.233976 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.074 local terms energy: -117.418566 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -434.846759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.846759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.886459 (E_RNA) where: Base-Base interactions energy: -329.956 where: short stacking energy: -114.516 Base-Backbone interact. energy: -0.158 local terms energy: -106.772878 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -393.284008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.284008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.675149 (E_RNA) where: Base-Base interactions energy: -300.793 where: short stacking energy: -119.166 Base-Backbone interact. energy: 2.849 local terms energy: -113.731612 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 18.391 (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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -550.713188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.713188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.866069 (E_RNA) where: Base-Base interactions energy: -405.655 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.020 local terms energy: -146.191033 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -521.784203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.784203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.502578 (E_RNA) where: Base-Base interactions energy: -384.856 where: short stacking energy: -142.109 Base-Backbone interact. energy: -1.460 local terms energy: -142.291134 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -513.399785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.399785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.246184 (E_RNA) where: Base-Base interactions energy: -379.797 where: short stacking energy: -139.097 Base-Backbone interact. energy: 0.683 local terms energy: -139.131563 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -516.177747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.177747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307376 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.057 local terms energy: -132.489539 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 2.130 (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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -488.173045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.817235 (E_RNA) where: Base-Base interactions energy: -353.287 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.003 local terms energy: -138.526941 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -485.169615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.169615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.646083 (E_RNA) where: Base-Base interactions energy: -349.829 where: short stacking energy: -140.450 Base-Backbone interact. energy: 0.028 local terms energy: -146.190243 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -491.091879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.091879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.589458 (E_RNA) where: Base-Base interactions energy: -361.444 where: short stacking energy: -137.552 Base-Backbone interact. energy: -1.004 local terms energy: -135.141561 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 6.498 (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: 18 Temperature: 1.250000 Total energy: -424.395487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.395487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.932046 (E_RNA) where: Base-Base interactions energy: -304.748 where: short stacking energy: -114.221 Base-Backbone interact. energy: -0.102 local terms energy: -127.534729 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -421.805074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.805074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.847711 (E_RNA) where: Base-Base interactions energy: -304.886 where: short stacking energy: -123.823 Base-Backbone interact. energy: -0.911 local terms energy: -133.050478 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 17.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -438.650855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.650855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.224782 (E_RNA) where: Base-Base interactions energy: -331.944 where: short stacking energy: -129.218 Base-Backbone interact. energy: 3.150 local terms energy: -116.431137 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -546.102736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.102736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117377 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -151.365 Base-Backbone interact. energy: 1.323 local terms energy: -148.560908 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -540.323537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.323537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946113 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -137.248 Base-Backbone interact. energy: 1.515 local terms energy: -149.760151 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -497.060875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.060875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.127290 (E_RNA) where: Base-Base interactions energy: -366.636 where: short stacking energy: -139.461 Base-Backbone interact. energy: -1.171 local terms energy: -138.320766 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -527.997248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.952826 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -143.438 Base-Backbone interact. energy: 0.146 local terms energy: -143.866477 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -496.551645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.551645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.687735 (E_RNA) where: Base-Base interactions energy: -351.518 where: short stacking energy: -129.559 Base-Backbone interact. energy: 1.950 local terms energy: -153.118944 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -490.630486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.630486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438729 (E_RNA) where: Base-Base interactions energy: -370.562 where: short stacking energy: -145.058 Base-Backbone interact. energy: -2.405 local terms energy: -121.472381 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -466.669609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.669609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471965 (E_RNA) where: Base-Base interactions energy: -337.347 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.158 local terms energy: -139.966912 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 10.802 (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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -449.259789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.259789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.603825 (E_RNA) where: Base-Base interactions energy: -317.129 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.311 local terms energy: -139.162984 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -417.748839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.748839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.450813 (E_RNA) where: Base-Base interactions energy: -314.851 where: short stacking energy: -123.227 Base-Backbone interact. energy: -0.757 local terms energy: -123.842754 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 21.702 (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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -435.677139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.677139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.029444 (E_RNA) where: Base-Base interactions energy: -314.858 where: short stacking energy: -119.871 Base-Backbone interact. energy: 0.129 local terms energy: -123.300217 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -543.019978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.019978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476627 (E_RNA) where: Base-Base interactions energy: -404.169 where: short stacking energy: -141.445 Base-Backbone interact. energy: 0.655 local terms energy: -140.223055 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -540.787826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.787826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.579390 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.201 local terms energy: -148.658247 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 1.792 (S_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: -525.879045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.879045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.627645 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.073 local terms energy: -139.215894 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -518.054091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.054091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681022 (E_RNA) where: Base-Base interactions energy: -375.503 where: short stacking energy: -145.434 Base-Backbone interact. energy: -1.655 local terms energy: -144.523424 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -38.077 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: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -493.711636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.711636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.257417 (E_RNA) where: Base-Base interactions energy: -355.237 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.175 local terms energy: -141.845329 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -487.226414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.226414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.871868 (E_RNA) where: Base-Base interactions energy: -354.823 where: short stacking energy: -134.982 Base-Backbone interact. energy: 1.932 local terms energy: -137.980974 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -459.063884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.158529 (E_RNA) where: Base-Base interactions energy: -328.120 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.049 local terms energy: -136.989041 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -454.131245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.131245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.661014 (E_RNA) where: Base-Base interactions energy: -335.598 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.513 local terms energy: -126.550031 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -432.756237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.756237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.934195 (E_RNA) where: Base-Base interactions energy: -339.990 where: short stacking energy: -128.613 Base-Backbone interact. energy: 0.120 local terms energy: -98.063889 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 5.178 (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: 20 Temperature: 1.350000 Total energy: -423.979668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.979668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.829584 (E_RNA) where: Base-Base interactions energy: -318.050 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.683 local terms energy: -127.097143 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 21.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -545.808097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.808097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996713 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -151.431 Base-Backbone interact. energy: -1.063 local terms energy: -133.617230 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -543.842514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.842514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.247965 (E_RNA) where: Base-Base interactions energy: -395.640 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.026 local terms energy: -150.582280 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -542.675868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578909 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.025 local terms energy: -150.206598 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -513.806561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.806561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.050737 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -140.966 Base-Backbone interact. energy: 0.822 local terms energy: -140.303627 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -490.485125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.485125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.854842 (E_RNA) where: Base-Base interactions energy: -363.141 where: short stacking energy: -138.502 Base-Backbone interact. energy: -0.103 local terms energy: -135.610917 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -493.613133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.613133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.537746 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.033 local terms energy: -130.920364 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -448.468961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.468961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450516 (E_RNA) where: Base-Base interactions energy: -333.479 where: short stacking energy: -125.481 Base-Backbone interact. energy: 1.057 local terms energy: -123.028667 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 6.982 (S_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: 21 Temperature: 1.250000 Total energy: -444.678451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.678451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.528475 (E_RNA) where: Base-Base interactions energy: -343.299 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.665 local terms energy: -110.564438 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -422.135601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.135601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.198647 (E_RNA) where: Base-Base interactions energy: -326.074 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.065 local terms energy: -99.060000 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -431.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.425026 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -122.346 Base-Backbone interact. energy: 0.155 local terms energy: -124.529525 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 19.462 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -543.728255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.728255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444003 (E_RNA) where: Base-Base interactions energy: -392.407 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.029 local terms energy: -153.055783 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 1.716 (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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -539.863599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.863599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.509083 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.285 local terms energy: -144.726081 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -532.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.171246 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -140.506 Base-Backbone interact. energy: 1.229 local terms energy: -139.510421 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -37.427 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -495.350053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.350053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.088959 (E_RNA) where: Base-Base interactions energy: -366.626 where: short stacking energy: -139.337 Base-Backbone interact. energy: -1.395 local terms energy: -133.067867 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 5.739 (S_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: 22 Temperature: 1.100000 Total energy: -505.702199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.702199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057064 (E_RNA) where: Base-Base interactions energy: -359.062 where: short stacking energy: -135.442 Base-Backbone interact. energy: 2.062 local terms energy: -153.057723 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -490.855699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.855699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.574185 (E_RNA) where: Base-Base interactions energy: -357.529 where: short stacking energy: -131.986 Base-Backbone interact. energy: 0.837 local terms energy: -138.881610 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -462.198184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.198184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.802629 (E_RNA) where: Base-Base interactions energy: -347.787 where: short stacking energy: -131.321 Base-Backbone interact. energy: -0.619 local terms energy: -121.177645 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -459.028895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.028895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.357241 (E_RNA) where: Base-Base interactions energy: -351.192 where: short stacking energy: -120.791 Base-Backbone interact. energy: -0.457 local terms energy: -110.708234 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 3.328 (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: 22 Temperature: 1.300000 Total energy: -428.626966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.626966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.927168 (E_RNA) where: Base-Base interactions energy: -321.860 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.538 local terms energy: -125.528454 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 19.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -415.125955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.125955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.707755 (E_RNA) where: Base-Base interactions energy: -308.873 where: short stacking energy: -111.444 Base-Backbone interact. energy: 3.011 local terms energy: -115.845912 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 6.582 (S_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: 23 Temperature: 0.900000 Total energy: -536.577120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.577120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.967585 (E_RNA) where: Base-Base interactions energy: -392.905 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.048 local terms energy: -145.014497 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -545.534369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.534369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110001 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -153.587 Base-Backbone interact. energy: 1.674 local terms energy: -142.816278 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -535.935442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.935442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.747093 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -150.932 Base-Backbone interact. energy: 0.496 local terms energy: -138.035944 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -517.315421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.315421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747313 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -142.947 Base-Backbone interact. energy: -0.655 local terms energy: -138.342798 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -37.195 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -504.918657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.918657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.788361 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.212 local terms energy: -150.134620 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -488.735852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.735852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.603803 (E_RNA) where: Base-Base interactions energy: -352.890 where: short stacking energy: -131.777 Base-Backbone interact. energy: -0.549 local terms energy: -143.164374 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -499.267441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.267441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.308211 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -132.641 Base-Backbone interact. energy: -0.631 local terms energy: -140.929791 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -500.308921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.308921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.626377 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -140.637 Base-Backbone interact. energy: 0.084 local terms energy: -126.963183 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -426.286497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.286497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.406339 (E_RNA) where: Base-Base interactions energy: -328.579 where: short stacking energy: -123.574 Base-Backbone interact. energy: -0.654 local terms energy: -116.173604 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 19.120 (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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -425.708642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.708642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.357417 (E_RNA) where: Base-Base interactions energy: -318.890 where: short stacking energy: -118.497 Base-Backbone interact. energy: -0.241 local terms energy: -112.226160 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -564.840014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059923 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.148 local terms energy: -161.650829 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -538.014547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.014547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.761523 (E_RNA) where: Base-Base interactions energy: -399.536 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.010 local terms energy: -139.215678 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -540.083972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.083972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445098 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -146.910 Base-Backbone interact. energy: -1.327 local terms energy: -141.460295 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -514.535220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.535220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.927762 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -149.514 Base-Backbone interact. energy: 1.286 local terms energy: -143.063766 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -497.051557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510047 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -143.158 Base-Backbone interact. energy: -1.278 local terms energy: -129.539052 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 5.458 (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: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -479.990995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.990995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.914048 (E_RNA) where: Base-Base interactions energy: -346.676 where: short stacking energy: -134.328 Base-Backbone interact. energy: -1.338 local terms energy: -138.900413 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 6.923 (S_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: 24 Temperature: 1.200000 Total energy: -532.577067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.577067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.569012 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.993 local terms energy: -142.691252 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.992 (S_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: 24 Temperature: 1.250000 Total energy: -535.012615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.012615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.908232 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.145 local terms energy: -142.756453 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -415.362953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.362953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.230270 (E_RNA) where: Base-Base interactions energy: -320.632 where: short stacking energy: -128.785 Base-Backbone interact. energy: 0.209 local terms energy: -118.807369 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 23.867 (S_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: 24 Temperature: 1.350000 Total energy: -456.456496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.456496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.268993 (E_RNA) where: Base-Base interactions energy: -334.907 where: short stacking energy: -114.832 Base-Backbone interact. energy: -1.969 local terms energy: -124.392993 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -551.285710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.554418 (E_RNA) where: Base-Base interactions energy: -404.939 where: short stacking energy: -154.795 Base-Backbone interact. energy: 2.777 local terms energy: -151.393052 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -542.265002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.265002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.451313 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -153.287 Base-Backbone interact. energy: -1.040 local terms energy: -139.173404 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -524.946934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.946934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.256633 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.091 local terms energy: -141.901035 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -521.168146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.168146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.441944 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -138.139 Base-Backbone interact. energy: -0.076 local terms energy: -139.838135 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -512.410798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.087845 (E_RNA) where: Base-Base interactions energy: -375.843 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.679 local terms energy: -141.565814 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 5.677 (S_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: 25 Temperature: 1.150000 Total energy: -533.218165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.218165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.302417 (E_RNA) where: Base-Base interactions energy: -398.296 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.146 local terms energy: -134.860385 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -468.245607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.245607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.575093 (E_RNA) where: Base-Base interactions energy: -337.619 where: short stacking energy: -129.523 Base-Backbone interact. energy: -1.116 local terms energy: -137.840490 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 8.329 (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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -567.856507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.190986 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.004 local terms energy: -147.803886 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -421.557040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.557040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.118972 (E_RNA) where: Base-Base interactions energy: -316.117 where: short stacking energy: -131.694 Base-Backbone interact. energy: -1.257 local terms energy: -127.744802 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 23.562 (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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -426.713135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.713135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.327645 (E_RNA) where: Base-Base interactions energy: -306.948 where: short stacking energy: -112.853 Base-Backbone interact. energy: -0.060 local terms energy: -124.319865 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 4.615 (S_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: 26 Temperature: 0.900000 Total energy: -559.029867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.029867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.891508 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.044 local terms energy: -146.715291 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -546.817906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.817906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.197142 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.011 local terms energy: -154.192866 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -516.468792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.468792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.329741 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -144.768 Base-Backbone interact. energy: 0.182 local terms energy: -127.878891 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -518.071113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.071113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.416615 (E_RNA) where: Base-Base interactions energy: -383.827 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.011 local terms energy: -135.577779 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -541.807998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.807998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.011169 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.068 local terms energy: -131.501847 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -500.757216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.757216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.716745 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -139.027 Base-Backbone interact. energy: 0.218 local terms energy: -134.866171 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -40.591 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: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -577.258973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545361 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.124 local terms energy: -149.827876 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -460.949209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.949209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093466 (E_RNA) where: Base-Base interactions energy: -351.705 where: short stacking energy: -134.039 Base-Backbone interact. energy: 0.402 local terms energy: -115.791141 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 6.144 (S_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: 26 Temperature: 1.300000 Total energy: -458.726404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.726404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.191136 (E_RNA) where: Base-Base interactions energy: -347.896 where: short stacking energy: -126.831 Base-Backbone interact. energy: -0.051 local terms energy: -112.244843 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -34.761 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: 26 Temperature: 1.350000 Total energy: -414.629444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.629444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.799760 (E_RNA) where: Base-Base interactions energy: -317.279 where: short stacking energy: -120.165 Base-Backbone interact. energy: 0.604 local terms energy: -120.123836 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 22.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -552.941394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.941394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902910 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -157.061 Base-Backbone interact. energy: 0.799 local terms energy: -145.231359 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -547.067853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.067853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.275279 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.566 local terms energy: -148.860220 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -517.890069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.890069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.709748 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -143.337 Base-Backbone interact. energy: 0.367 local terms energy: -143.411622 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 1.820 (S_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: 27 Temperature: 1.050000 Total energy: -545.982556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.982556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.466640 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -154.531 Base-Backbone interact. energy: 0.622 local terms energy: -133.474691 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -523.160463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.160463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.106214 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -143.383 Base-Backbone interact. energy: 4.022 local terms energy: -141.584930 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -587.612743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.612743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830422 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.122 local terms energy: -163.023797 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -485.388438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.388438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.863494 (E_RNA) where: Base-Base interactions energy: -356.184 where: short stacking energy: -140.167 Base-Backbone interact. energy: -1.181 local terms energy: -135.872385 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -445.846637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.846637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.018699 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -126.210 Base-Backbone interact. energy: 0.890 local terms energy: -113.877215 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -464.320117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.320117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.420325 (E_RNA) where: Base-Base interactions energy: -350.196 where: short stacking energy: -134.387 Base-Backbone interact. energy: -1.082 local terms energy: -119.665293 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -424.925882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.925882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.207666 (E_RNA) where: Base-Base interactions energy: -318.033 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.741 local terms energy: -127.433685 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 21.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -554.922545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886902 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -150.785 Base-Backbone interact. energy: 0.448 local terms energy: -159.364834 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -544.100163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.580752 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -148.172 Base-Backbone interact. energy: 0.226 local terms energy: -154.525619 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -556.135737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.135737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272988 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -151.553 Base-Backbone interact. energy: 6.224 local terms energy: -150.242018 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -525.526798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.526798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.983317 (E_RNA) where: Base-Base interactions energy: -387.504 where: short stacking energy: -141.744 Base-Backbone interact. energy: -0.651 local terms energy: -139.828160 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -38.681 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: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -583.787137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961942 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.001 local terms energy: -156.982854 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.648 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: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -502.610297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.610297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.753073 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.045 local terms energy: -134.313998 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -473.024648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.024648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.984669 (E_RNA) where: Base-Base interactions energy: -352.023 where: short stacking energy: -128.305 Base-Backbone interact. energy: 1.051 local terms energy: -126.013409 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -477.479994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.479994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.593554 (E_RNA) where: Base-Base interactions energy: -352.849 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.692 local terms energy: -132.053017 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -452.506584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.506584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.855676 (E_RNA) where: Base-Base interactions energy: -334.363 where: short stacking energy: -124.527 Base-Backbone interact. energy: -0.630 local terms energy: -126.862562 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -400.601537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.601537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.386454 (E_RNA) where: Base-Base interactions energy: -309.162 where: short stacking energy: -113.350 Base-Backbone interact. energy: -0.595 local terms energy: -113.629831 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 22.785 (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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -548.152975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068702 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -155.686 Base-Backbone interact. energy: 0.743 local terms energy: -149.022095 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -556.926239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.926239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.274390 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -153.758 Base-Backbone interact. energy: 0.974 local terms energy: -145.531037 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -40.944 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: 29 Temperature: 1.000000 Total energy: -530.770537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.770537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618313 (E_RNA) where: Base-Base interactions energy: -394.763 where: short stacking energy: -139.714 Base-Backbone interact. energy: -1.102 local terms energy: -137.452304 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -600.283367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651434 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.000 local terms energy: -159.293008 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.920 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: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -513.187800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.187800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.408798 (E_RNA) where: Base-Base interactions energy: -382.597 where: short stacking energy: -138.905 Base-Backbone interact. energy: -0.601 local terms energy: -133.210654 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -506.214594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.214594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.822657 (E_RNA) where: Base-Base interactions energy: -381.166 where: short stacking energy: -143.338 Base-Backbone interact. energy: 1.288 local terms energy: -126.945018 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -34.790 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: 29 Temperature: 1.200000 Total energy: -481.817784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.817784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.660578 (E_RNA) where: Base-Base interactions energy: -353.867 where: short stacking energy: -126.029 Base-Backbone interact. energy: 0.047 local terms energy: -129.840652 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 1.843 (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: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -466.707794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.707794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.119691 (E_RNA) where: Base-Base interactions energy: -345.317 where: short stacking energy: -129.620 Base-Backbone interact. energy: -0.878 local terms energy: -128.925116 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -484.030576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.839581 (E_RNA) where: Base-Base interactions energy: -355.668 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.615 local terms energy: -132.556240 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -388.318475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.318475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.545823 (E_RNA) where: Base-Base interactions energy: -291.721 where: short stacking energy: -109.690 Base-Backbone interact. energy: -1.071 local terms energy: -118.754281 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 23.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -568.736233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.736233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614998 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.763 local terms energy: -153.507530 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -42.915 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -541.603817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.603817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979343 (E_RNA) where: Base-Base interactions energy: -404.120 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.003 local terms energy: -138.856771 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -607.001400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309800 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.044 local terms energy: -165.617547 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -545.901976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.901976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.146699 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.618 local terms energy: -143.104470 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -524.270003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.150092 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.328 local terms energy: -137.849364 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -507.110016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.110016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.161381 (E_RNA) where: Base-Base interactions energy: -372.993 where: short stacking energy: -140.494 Base-Backbone interact. energy: 0.078 local terms energy: -139.600403 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -476.121637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.121637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.004171 (E_RNA) where: Base-Base interactions energy: -349.122 where: short stacking energy: -132.458 Base-Backbone interact. energy: -1.116 local terms energy: -132.766064 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -489.753702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.753702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.128665 (E_RNA) where: Base-Base interactions energy: -346.577 where: short stacking energy: -119.729 Base-Backbone interact. energy: 0.653 local terms energy: -145.204232 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -484.925356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.925356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.057236 (E_RNA) where: Base-Base interactions energy: -359.547 where: short stacking energy: -128.787 Base-Backbone interact. energy: -1.150 local terms energy: -129.787634 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -391.206994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.206994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.521000 (E_RNA) where: Base-Base interactions energy: -297.685 where: short stacking energy: -120.096 Base-Backbone interact. energy: -1.514 local terms energy: -119.321567 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 27.314 (S_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: -567.063086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676305 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -154.240 Base-Backbone interact. energy: 0.437 local terms energy: -150.736839 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -603.689182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.689182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.750633 (E_RNA) where: Base-Base interactions energy: -444.370 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.042 local terms energy: -159.338935 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -545.238122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.238122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.908477 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.024 local terms energy: -146.186562 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -543.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.960130 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -142.794 Base-Backbone interact. energy: 0.931 local terms energy: -143.071693 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -534.394259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.394259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.897742 (E_RNA) where: Base-Base interactions energy: -399.702 where: short stacking energy: -150.061 Base-Backbone interact. energy: 0.750 local terms energy: -135.945670 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -488.268718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.268718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.195595 (E_RNA) where: Base-Base interactions energy: -358.804 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.662 local terms energy: -134.728835 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -487.520407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.520407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.627247 (E_RNA) where: Base-Base interactions energy: -361.871 where: short stacking energy: -134.132 Base-Backbone interact. energy: 0.317 local terms energy: -130.554768 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -475.021793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.021793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.096698 (E_RNA) where: Base-Base interactions energy: -350.423 where: short stacking energy: -133.117 Base-Backbone interact. energy: -0.535 local terms energy: -127.139165 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -480.004594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.004594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766323 (E_RNA) where: Base-Base interactions energy: -352.497 where: short stacking energy: -131.819 Base-Backbone interact. energy: -1.267 local terms energy: -127.001991 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -380.132457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.132457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.484168 (E_RNA) where: Base-Base interactions energy: -275.468 where: short stacking energy: -104.358 Base-Backbone interact. energy: -0.882 local terms energy: -129.134614 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 25.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -608.191237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.191237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.344008 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.001 local terms energy: -165.555849 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.628 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -558.923867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.923867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374001 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.444 local terms energy: -150.117046 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -539.237646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.237646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.772012 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.757 local terms energy: -138.698856 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -528.128937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.128937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.552566 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.045 local terms energy: -139.074009 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -536.675608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.675608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268289 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -148.000 Base-Backbone interact. energy: -0.409 local terms energy: -137.639878 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -38.349 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -478.669623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.669623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752016 (E_RNA) where: Base-Base interactions energy: -347.779 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.621 local terms energy: -141.352003 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 11.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -502.616755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.616755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.849273 (E_RNA) where: Base-Base interactions energy: -364.599 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.733 local terms energy: -142.516971 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 5.233 (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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -465.328688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.328688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.889868 (E_RNA) where: Base-Base interactions energy: -340.241 where: short stacking energy: -123.145 Base-Backbone interact. energy: 0.602 local terms energy: -127.305934 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -478.982499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.982499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.088957 (E_RNA) where: Base-Base interactions energy: -368.773 where: short stacking energy: -132.802 Base-Backbone interact. energy: 0.918 local terms energy: -112.234214 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -393.629503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.629503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.995117 (E_RNA) where: Base-Base interactions energy: -298.931 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.585 local terms energy: -124.478640 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 30.366 (S_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: 33 Temperature: 0.900000 Total energy: -603.478526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.478526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.610304 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.001 local terms energy: -163.147321 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.486 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: 33 Temperature: 0.950000 Total energy: -566.101988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.101988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382405 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -158.667 Base-Backbone interact. energy: 1.061 local terms energy: -146.271213 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -554.441587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.441587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874933 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.380 local terms energy: -139.792114 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -42.938 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -540.624484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.624484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.065343 (E_RNA) where: Base-Base interactions energy: -400.887 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.165 local terms energy: -140.013316 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -41.072 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: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -519.198833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.198833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.973452 (E_RNA) where: Base-Base interactions energy: -388.075 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.030 local terms energy: -133.868614 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -502.505568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.505568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.173630 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -138.328 Base-Backbone interact. energy: -0.761 local terms energy: -132.882095 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -475.187141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.187141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.718235 (E_RNA) where: Base-Base interactions energy: -351.553 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.484 local terms energy: -127.680538 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -497.735482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.735482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.869868 (E_RNA) where: Base-Base interactions energy: -364.140 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.225 local terms energy: -134.505113 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -465.146914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.146914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.724799 (E_RNA) where: Base-Base interactions energy: -344.222 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.103 local terms energy: -127.499801 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -400.493058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.493058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.524764 (E_RNA) where: Base-Base interactions energy: -301.376 where: short stacking energy: -113.971 Base-Backbone interact. energy: -0.373 local terms energy: -115.776177 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 17.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -575.897627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.897627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975934 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -160.257 Base-Backbone interact. energy: 0.056 local terms energy: -150.873537 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -603.770528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.770528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.920599 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.001 local terms energy: -167.513010 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -550.754427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325950 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.560 local terms energy: -150.970042 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -540.234342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.234342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.620110 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.358 local terms energy: -138.574285 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -42.835 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -530.856013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.856013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.348217 (E_RNA) where: Base-Base interactions energy: -390.032 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.017 local terms energy: -141.300014 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -491.922288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.922288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.871519 (E_RNA) where: Base-Base interactions energy: -363.458 where: short stacking energy: -136.443 Base-Backbone interact. energy: 0.146 local terms energy: -131.558799 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -507.506302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.506302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.192289 (E_RNA) where: Base-Base interactions energy: -373.829 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.042 local terms energy: -134.321793 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -34.104 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -457.447599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.447599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.310651 (E_RNA) where: Base-Base interactions energy: -338.968 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.004 local terms energy: -124.337985 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -502.743543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.743543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.159533 (E_RNA) where: Base-Base interactions energy: -368.710 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.320 local terms energy: -137.128945 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -427.583753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.583753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.265831 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -121.809 Base-Backbone interact. energy: 0.559 local terms energy: -120.614556 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 20.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -567.420513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.420513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.649862 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -155.956 Base-Backbone interact. energy: 1.720 local terms energy: -146.730026 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -610.792329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.792329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.875592 (E_RNA) where: Base-Base interactions energy: -447.725 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.000 local terms energy: -163.150291 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -561.906717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.906717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.350888 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -144.225 Base-Backbone interact. energy: 0.051 local terms energy: -152.831348 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -40.346 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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -552.158528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.158528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451737 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.437 local terms energy: -144.524751 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -516.913732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.913732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.591769 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.294 local terms energy: -140.653785 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -516.094113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.094113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.724293 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.268 local terms energy: -135.068951 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -502.029629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.029629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.590786 (E_RNA) where: Base-Base interactions energy: -373.015 where: short stacking energy: -132.652 Base-Backbone interact. energy: 2.030 local terms energy: -131.606343 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -35.835 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -495.951785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.951785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564414 (E_RNA) where: Base-Base interactions energy: -376.239 where: short stacking energy: -145.479 Base-Backbone interact. energy: 0.223 local terms energy: -122.802753 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -436.642179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.642179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.656612 (E_RNA) where: Base-Base interactions energy: -319.461 where: short stacking energy: -116.917 Base-Backbone interact. energy: -0.643 local terms energy: -125.552602 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 9.014 (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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -420.678973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.678973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.150467 (E_RNA) where: Base-Base interactions energy: -324.814 where: short stacking energy: -120.055 Base-Backbone interact. energy: -1.658 local terms energy: -114.678597 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 20.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -605.766563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.958309 (E_RNA) where: Base-Base interactions energy: -450.322 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.005 local terms energy: -155.631358 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -47.111 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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -558.422658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.228314 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.122 local terms energy: -143.285131 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -41.819 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -551.223498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.164669 (E_RNA) where: Base-Base interactions energy: -395.488 where: short stacking energy: -146.340 Base-Backbone interact. energy: 0.094 local terms energy: -156.770493 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -541.671481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.961425 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.695 local terms energy: -146.021419 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -517.546113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.546113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.563243 (E_RNA) where: Base-Base interactions energy: -377.591 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.175 local terms energy: -141.797425 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 2.017 (S_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: -516.539544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.539544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422973 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -141.905 Base-Backbone interact. energy: 1.395 local terms energy: -146.829721 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -502.597489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.597489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.251504 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.238 local terms energy: -133.329096 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 5.654 (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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -493.685848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.685848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.961546 (E_RNA) where: Base-Base interactions energy: -357.628 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.073 local terms energy: -138.260312 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -418.134057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.134057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.222686 (E_RNA) where: Base-Base interactions energy: -316.109 where: short stacking energy: -123.618 Base-Backbone interact. energy: -0.184 local terms energy: -128.929168 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 27.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -407.659198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.659198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.932604 (E_RNA) where: Base-Base interactions energy: -302.380 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.443 local terms energy: -117.110329 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 12.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -612.313818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.313818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.578556 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -175.015 Base-Backbone interact. energy: -0.007 local terms energy: -173.407748 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -561.486046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.486046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.860642 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -152.974 Base-Backbone interact. energy: 0.462 local terms energy: -149.047380 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -37.058 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -558.553332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983681 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.146 local terms energy: -151.192745 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -523.099102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.099102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.365351 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.113 local terms energy: -141.817021 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -529.007783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.007783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609946 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.477 local terms energy: -140.085179 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -513.501303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.501303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.231333 (E_RNA) where: Base-Base interactions energy: -374.083 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.203 local terms energy: -139.945448 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -511.690863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.690863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.383290 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -138.904 Base-Backbone interact. energy: 0.575 local terms energy: -133.795875 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -451.155893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.155893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.449096 (E_RNA) where: Base-Base interactions energy: -342.922 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.544 local terms energy: -126.983323 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 19.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -452.728588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.728588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.623605 (E_RNA) where: Base-Base interactions energy: -339.396 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.275 local terms energy: -117.952669 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -432.544074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.544074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.169926 (E_RNA) where: Base-Base interactions energy: -311.473 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.872 local terms energy: -127.824672 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 7.626 (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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -615.011456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.011456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.301875 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -174.109 Base-Backbone interact. energy: -0.002 local terms energy: -168.455762 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.990 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -562.743478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.743478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896438 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.667 local terms energy: -149.872305 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -568.408247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.924587 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.027 local terms energy: -157.947893 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -527.702393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.702393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.764861 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.549 local terms energy: -137.168667 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -539.461781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.461781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.919231 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.746 local terms energy: -139.172196 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -513.821026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.821026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.983829 (E_RNA) where: Base-Base interactions energy: -378.677 where: short stacking energy: -144.487 Base-Backbone interact. energy: 1.404 local terms energy: -138.834694 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -514.111464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.111464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.460025 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -137.978 Base-Backbone interact. energy: 0.935 local terms energy: -128.745511 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -448.616611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.616611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.116747 (E_RNA) where: Base-Base interactions energy: -342.085 where: short stacking energy: -132.531 Base-Backbone interact. energy: -0.482 local terms energy: -123.549261 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 17.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -468.664281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.664281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.017096 (E_RNA) where: Base-Base interactions energy: -351.449 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.895 local terms energy: -119.672548 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -420.447031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.447031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.332277 (E_RNA) where: Base-Base interactions energy: -323.505 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.361 local terms energy: -106.466802 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 9.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -603.930687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.930687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148374 (E_RNA) where: Base-Base interactions energy: -440.613 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.006 local terms energy: -163.529721 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -564.480080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.480080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065660 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -155.589 Base-Backbone interact. energy: 0.886 local terms energy: -144.123919 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -559.350895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.883990 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.659 local terms energy: -150.450121 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -540.800251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.800251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243880 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -141.728 Base-Backbone interact. energy: -0.414 local terms energy: -143.086640 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -517.183845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.183845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.148284 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.301 local terms energy: -141.487319 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -518.532042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.532042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.266458 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -134.379 Base-Backbone interact. energy: 0.108 local terms energy: -137.066668 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -506.416700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.416700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.534151 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.043 local terms energy: -129.201318 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -447.064629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.064629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.620177 (E_RNA) where: Base-Base interactions energy: -331.784 where: short stacking energy: -132.425 Base-Backbone interact. energy: -1.008 local terms energy: -136.827621 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 22.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -464.146502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.146502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.777790 (E_RNA) where: Base-Base interactions energy: -346.955 where: short stacking energy: -127.604 Base-Backbone interact. energy: 2.728 local terms energy: -122.551208 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -415.043757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.043757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.195757 (E_RNA) where: Base-Base interactions energy: -315.435 where: short stacking energy: -122.798 Base-Backbone interact. energy: -0.624 local terms energy: -111.136655 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 12.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -608.665823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.665823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.875688 (E_RNA) where: Base-Base interactions energy: -444.469 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.143 local terms energy: -164.263160 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.714 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -569.855057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.855057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221818 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -156.134 Base-Backbone interact. energy: -1.606 local terms energy: -146.717131 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -534.219396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.219396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.715653 (E_RNA) where: Base-Base interactions energy: -394.414 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.728 local terms energy: -139.978320 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -555.445405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.445405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156259 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -158.082 Base-Backbone interact. energy: 0.170 local terms energy: -146.183458 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -41.673 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: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -519.717356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.717356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.222878 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -141.940 Base-Backbone interact. energy: -0.050 local terms energy: -136.328055 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -506.401215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.401215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.312508 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -141.363 Base-Backbone interact. energy: 1.183 local terms energy: -138.819524 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -40.030 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -513.877325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.877325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.678622 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -141.107 Base-Backbone interact. energy: 0.307 local terms energy: -136.718969 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -444.330840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.330840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.800061 (E_RNA) where: Base-Base interactions energy: -338.499 where: short stacking energy: -133.210 Base-Backbone interact. energy: -1.045 local terms energy: -125.256241 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 20.469 (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: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -462.322043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.322043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.262275 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -125.081 Base-Backbone interact. energy: 2.168 local terms energy: -125.717507 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -424.616102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.616102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.538298 (E_RNA) where: Base-Base interactions energy: -314.445 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.760 local terms energy: -116.333887 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 6.922 (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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -605.979951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.979951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.098011 (E_RNA) where: Base-Base interactions energy: -447.560 where: short stacking energy: -172.892 Base-Backbone interact. energy: 1.554 local terms energy: -160.091644 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.820 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -559.836843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.510924 (E_RNA) where: Base-Base interactions energy: -411.602 where: short stacking energy: -155.699 Base-Backbone interact. energy: 0.431 local terms energy: -149.339717 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -40.998 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -542.998279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.998279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.797411 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.580 local terms energy: -143.256557 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -556.621759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.141909 (E_RNA) where: Base-Base interactions energy: -413.515 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.557 local terms energy: -143.070074 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -526.798244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.798244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.378548 (E_RNA) where: Base-Base interactions energy: -383.851 where: short stacking energy: -132.228 Base-Backbone interact. energy: 0.686 local terms energy: -144.213815 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -514.028058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.028058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.743461 (E_RNA) where: Base-Base interactions energy: -383.564 where: short stacking energy: -138.668 Base-Backbone interact. energy: 0.358 local terms energy: -132.537410 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 1.715 (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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -488.752519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.752519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.272376 (E_RNA) where: Base-Base interactions energy: -357.153 where: short stacking energy: -136.048 Base-Backbone interact. energy: 0.551 local terms energy: -139.670197 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -480.362041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.362041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889364 (E_RNA) where: Base-Base interactions energy: -359.553 where: short stacking energy: -124.604 Base-Backbone interact. energy: 2.605 local terms energy: -124.941936 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -437.934104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.934104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.064858 (E_RNA) where: Base-Base interactions energy: -328.819 where: short stacking energy: -125.375 Base-Backbone interact. energy: -0.281 local terms energy: -131.965585 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 23.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -435.516508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.516508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.313367 (E_RNA) where: Base-Base interactions energy: -340.488 where: short stacking energy: -132.568 Base-Backbone interact. energy: -1.141 local terms energy: -104.684699 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 10.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -611.505288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.505288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.551695 (E_RNA) where: Base-Base interactions energy: -448.980 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.002 local terms energy: -162.570515 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -556.286974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.286974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428137 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.392 local terms energy: -151.958757 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -575.463692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.463692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.616588 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -156.749 Base-Backbone interact. energy: 3.050 local terms energy: -159.464801 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -39.830 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -551.038527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.038527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287848 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -147.009 Base-Backbone interact. energy: 2.096 local terms energy: -149.848886 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -518.815324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.815324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720858 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -146.941 Base-Backbone interact. energy: 1.320 local terms energy: -133.931712 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -522.509221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.509221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.319691 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.081 local terms energy: -135.308682 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -36.317 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -493.033971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.033971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.020912 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -133.021 Base-Backbone interact. energy: 2.657 local terms energy: -125.415813 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -479.598270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.598270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.783293 (E_RNA) where: Base-Base interactions energy: -349.923 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.876 local terms energy: -138.983999 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -443.911734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.911734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.352393 (E_RNA) where: Base-Base interactions energy: -337.989 where: short stacking energy: -119.698 Base-Backbone interact. energy: -0.780 local terms energy: -114.583928 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -422.129166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.449247 (E_RNA) where: Base-Base interactions energy: -337.848 where: short stacking energy: -121.788 Base-Backbone interact. energy: -0.340 local terms energy: -104.261196 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 20.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -607.613081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.613081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.829838 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.010 local terms energy: -167.449098 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -567.336039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.336039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493682 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -157.876 Base-Backbone interact. energy: 1.502 local terms energy: -155.725849 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -557.139670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.139670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.514944 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -151.813 Base-Backbone interact. energy: 1.170 local terms energy: -160.190624 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -42.563 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -540.638051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.638051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.761231 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -139.920 Base-Backbone interact. energy: 1.043 local terms energy: -139.064335 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -517.553767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.470144 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -146.403 Base-Backbone interact. energy: 2.956 local terms energy: -135.966881 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -522.239711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.239711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.543578 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -150.537 Base-Backbone interact. energy: 2.116 local terms energy: -137.894082 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -486.955990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.955990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.535974 (E_RNA) where: Base-Base interactions energy: -361.477 where: short stacking energy: -132.623 Base-Backbone interact. energy: 1.280 local terms energy: -129.338960 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -466.370577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.370577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.824871 (E_RNA) where: Base-Base interactions energy: -346.104 where: short stacking energy: -128.670 Base-Backbone interact. energy: 0.426 local terms energy: -129.147121 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -437.249567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.249567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.205696 (E_RNA) where: Base-Base interactions energy: -329.362 where: short stacking energy: -125.009 Base-Backbone interact. energy: -1.182 local terms energy: -111.431535 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -442.649558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.649558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.312056 (E_RNA) where: Base-Base interactions energy: -348.050 where: short stacking energy: -133.572 Base-Backbone interact. energy: -1.720 local terms energy: -113.541809 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 20.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -602.337035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.527581 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.004 local terms energy: -168.326616 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -577.621568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.867290 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -160.042 Base-Backbone interact. energy: 2.239 local terms energy: -150.791577 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -549.281671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.281671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609821 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -144.906 Base-Backbone interact. energy: -0.654 local terms energy: -145.094040 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -553.385281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.385281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.058726 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -150.905 Base-Backbone interact. energy: 0.415 local terms energy: -144.333133 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -517.317015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.317015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.989756 (E_RNA) where: Base-Base interactions energy: -386.290 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.212 local terms energy: -131.487339 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -514.226703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.489075 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.041 local terms energy: -129.987757 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.881 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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -489.086906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.086906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.467054 (E_RNA) where: Base-Base interactions energy: -357.129 where: short stacking energy: -125.480 Base-Backbone interact. energy: 3.014 local terms energy: -136.352935 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -437.253949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.253949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.371059 (E_RNA) where: Base-Base interactions energy: -328.215 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.393 local terms energy: -112.762464 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -472.379240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.379240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.751597 (E_RNA) where: Base-Base interactions energy: -353.069 where: short stacking energy: -124.497 Base-Backbone interact. energy: 0.006 local terms energy: -122.688560 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 3.372 (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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -431.825812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.825812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.591739 (E_RNA) where: Base-Base interactions energy: -346.304 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.528 local terms energy: -107.760184 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 22.766 (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: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -606.744373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889246 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.018 local terms energy: -171.749136 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -571.845080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.845080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.268694 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.119 local terms energy: -154.130325 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -549.498871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.498871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056922 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.578 local terms energy: -153.561303 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -538.337878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.827141 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.072 local terms energy: -143.125388 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -536.901170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.901170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.200589 (E_RNA) where: Base-Base interactions energy: -387.681 where: short stacking energy: -137.863 Base-Backbone interact. energy: 1.685 local terms energy: -151.203957 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -485.980464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.980464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.405315 (E_RNA) where: Base-Base interactions energy: -368.199 where: short stacking energy: -140.635 Base-Backbone interact. energy: 2.594 local terms energy: -124.800513 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -500.415890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.415890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.022178 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.020 local terms energy: -118.379267 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -475.144939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.144939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.914026 (E_RNA) where: Base-Base interactions energy: -350.547 where: short stacking energy: -132.622 Base-Backbone interact. energy: -1.139 local terms energy: -129.371013 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -442.737236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.737236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.966435 (E_RNA) where: Base-Base interactions energy: -328.078 where: short stacking energy: -123.297 Base-Backbone interact. energy: -0.926 local terms energy: -124.876529 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -429.270403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.270403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.543303 (E_RNA) where: Base-Base interactions energy: -334.028 where: short stacking energy: -129.838 Base-Backbone interact. energy: 1.147 local terms energy: -119.662067 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 23.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -608.375675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.375675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.529467 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.006 local terms energy: -169.848142 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -580.990305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.217450 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -161.223 Base-Backbone interact. energy: 0.384 local terms energy: -159.972174 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -536.159602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.159602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.854315 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -146.455 Base-Backbone interact. energy: 0.174 local terms energy: -143.062619 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -36.619 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -552.001635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.236272 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -147.337 Base-Backbone interact. energy: -0.587 local terms energy: -144.722545 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -506.616108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.616108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.275990 (E_RNA) where: Base-Base interactions energy: -382.185 where: short stacking energy: -143.476 Base-Backbone interact. energy: 0.658 local terms energy: -127.749585 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -534.593250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.593250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024990 (E_RNA) where: Base-Base interactions energy: -393.592 where: short stacking energy: -146.502 Base-Backbone interact. energy: 1.357 local terms energy: -142.789406 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -480.274458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.274458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.247840 (E_RNA) where: Base-Base interactions energy: -354.704 where: short stacking energy: -137.790 Base-Backbone interact. energy: 2.050 local terms energy: -130.594120 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -489.794207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.794207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107756 (E_RNA) where: Base-Base interactions energy: -365.954 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.324 local terms energy: -124.830058 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -427.813673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.813673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.803286 (E_RNA) where: Base-Base interactions energy: -330.748 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.343 local terms energy: -121.711732 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 24.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -438.101889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.101889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.265532 (E_RNA) where: Base-Base interactions energy: -327.666 where: short stacking energy: -123.556 Base-Backbone interact. energy: -1.007 local terms energy: -114.592312 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 5.164 (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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -611.666284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.666284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.233798 (E_RNA) where: Base-Base interactions energy: -445.223 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.478 local terms energy: -167.056653 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -574.426908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798512 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -159.630 Base-Backbone interact. energy: 0.024 local terms energy: -154.369244 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -542.422673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.422673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.293946 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -144.566 Base-Backbone interact. energy: 0.869 local terms energy: -154.290077 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -544.748197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.748197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068049 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.849 local terms energy: -135.920094 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -39.974 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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -498.134395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.134395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.011115 (E_RNA) where: Base-Base interactions energy: -368.182 where: short stacking energy: -136.310 Base-Backbone interact. energy: 2.479 local terms energy: -136.308149 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -31.977 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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -500.554647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.554647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.531789 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -133.271 Base-Backbone interact. energy: -0.987 local terms energy: -137.944417 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 5.977 (S_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: 47 Temperature: 1.200000 Total energy: -508.677599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.677599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.662324 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.341 local terms energy: -124.675469 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -510.268492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.268492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.516549 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -150.427 Base-Backbone interact. energy: 2.531 local terms energy: -128.968726 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -40.189 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -457.646785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.646785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.554846 (E_RNA) where: Base-Base interactions energy: -350.102 where: short stacking energy: -139.441 Base-Backbone interact. energy: 0.969 local terms energy: -131.421422 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 22.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -430.411365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.411365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.133605 (E_RNA) where: Base-Base interactions energy: -305.933 where: short stacking energy: -116.517 Base-Backbone interact. energy: 0.730 local terms energy: -136.352726 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -606.518442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.518442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784566 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.000 local terms energy: -167.834453 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -574.920259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047533 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.047 local terms energy: -153.789523 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -545.892386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.892386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.097727 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.388 local terms energy: -139.201099 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -40.223 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: 48 Temperature: 1.050000 Total energy: -524.676285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.676285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.467236 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -145.990 Base-Backbone interact. energy: 2.123 local terms energy: -137.648317 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -511.347540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.347540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.500659 (E_RNA) where: Base-Base interactions energy: -378.393 where: short stacking energy: -145.416 Base-Backbone interact. energy: -1.031 local terms energy: -136.076926 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 4.153 (S_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: 48 Temperature: 1.150000 Total energy: -529.040316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.040316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.423805 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.338 local terms energy: -139.033577 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -499.420677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.420677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.396165 (E_RNA) where: Base-Base interactions energy: -380.635 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.820 local terms energy: -118.941289 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -516.259162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.259162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.775652 (E_RNA) where: Base-Base interactions energy: -382.202 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.064 local terms energy: -134.509948 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -446.042075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.042075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.382281 (E_RNA) where: Base-Base interactions energy: -332.495 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.663 local terms energy: -120.223797 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -433.312447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.312447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.909051 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.352 local terms energy: -131.599911 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 28.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -608.762955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.762955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.895790 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.041 local terms energy: -163.477052 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -573.483872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569005 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.031 local terms energy: -153.970396 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -44.972 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -547.791540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.982877 (E_RNA) where: Base-Base interactions energy: -406.795 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.168 local terms energy: -141.020017 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -515.148089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.148089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.435621 (E_RNA) where: Base-Base interactions energy: -376.532 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.427 local terms energy: -142.581166 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -523.479019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.479019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.005890 (E_RNA) where: Base-Base interactions energy: -391.975 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.466 local terms energy: -135.564260 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -539.623724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.932595 (E_RNA) where: Base-Base interactions energy: -399.966 where: short stacking energy: -145.652 Base-Backbone interact. energy: 1.316 local terms energy: -141.282454 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -511.557221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.557221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.772140 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -140.272 Base-Backbone interact. energy: 2.349 local terms energy: -134.500770 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -493.844764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.844764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.910219 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.365 local terms energy: -124.061265 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -446.474593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.474593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.145063 (E_RNA) where: Base-Base interactions energy: -324.610 where: short stacking energy: -124.070 Base-Backbone interact. energy: -1.049 local terms energy: -132.485894 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -440.809606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.809606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.766534 (E_RNA) where: Base-Base interactions energy: -342.203 where: short stacking energy: -125.641 Base-Backbone interact. energy: -0.389 local terms energy: -122.352786 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 22.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.701470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.701470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.905230 (E_RNA) where: Base-Base interactions energy: -457.437 where: short stacking energy: -181.697 Base-Backbone interact. energy: -0.001 local terms energy: -157.347183 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -571.670227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.670227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073319 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.028 local terms energy: -146.497677 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -544.686942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.686942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.969817 (E_RNA) where: Base-Base interactions energy: -395.160 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.597 local terms energy: -149.212313 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -40.419 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: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -521.882101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.882101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.548271 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.863 local terms energy: -146.219240 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -550.330149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.925550 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -151.891 Base-Backbone interact. energy: -1.025 local terms energy: -142.010928 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -38.928 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -534.017376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.017376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.871906 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.321 local terms energy: -145.141689 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -509.897687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.897687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.530833 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -142.709 Base-Backbone interact. energy: 0.212 local terms energy: -130.445204 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -35.505 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -502.187126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.187126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.422015 (E_RNA) where: Base-Base interactions energy: -372.115 where: short stacking energy: -138.990 Base-Backbone interact. energy: 1.646 local terms energy: -131.953538 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -451.331787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.331787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.436121 (E_RNA) where: Base-Base interactions energy: -348.947 where: short stacking energy: -137.532 Base-Backbone interact. energy: 0.187 local terms energy: -122.675813 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 20.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -433.095426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.095426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.164825 (E_RNA) where: Base-Base interactions energy: -321.677 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.923 local terms energy: -115.564508 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -608.813373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.813373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.968678 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.009 local terms energy: -159.762442 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -561.735683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.735683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016225 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.350 local terms energy: -150.246342 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -573.453365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.453365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554800 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -159.970 Base-Backbone interact. energy: 0.918 local terms energy: -150.988617 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -543.838646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.328536 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.858 local terms energy: -133.721636 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -508.484415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.484415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.523562 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -139.603 Base-Backbone interact. energy: -1.385 local terms energy: -141.084996 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -519.733384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.733384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.696399 (E_RNA) where: Base-Base interactions energy: -369.902 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.152 local terms energy: -150.642397 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -37.582 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -504.584403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.584403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.818520 (E_RNA) where: Base-Base interactions energy: -377.288 where: short stacking energy: -139.891 Base-Backbone interact. energy: 0.835 local terms energy: -131.365185 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 3.234 (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: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -499.411144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.411144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.164167 (E_RNA) where: Base-Base interactions energy: -360.877 where: short stacking energy: -127.797 Base-Backbone interact. energy: 2.222 local terms energy: -141.509497 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -426.559367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.559367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.772263 (E_RNA) where: Base-Base interactions energy: -321.073 where: short stacking energy: -123.022 Base-Backbone interact. energy: -0.503 local terms energy: -129.985562 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 24.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -420.379476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.379476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.040061 (E_RNA) where: Base-Base interactions energy: -305.188 where: short stacking energy: -121.605 Base-Backbone interact. energy: -0.806 local terms energy: -131.045704 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 16.661 (S_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: 52 Temperature: 0.900000 Total energy: -609.414927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.414927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.636654 (E_RNA) where: Base-Base interactions energy: -451.227 where: short stacking energy: -178.671 Base-Backbone interact. energy: -0.041 local terms energy: -158.368481 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.324 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -568.871096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.000292 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.407 local terms energy: -155.071423 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -559.984286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.984286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576778 (E_RNA) where: Base-Base interactions energy: -409.644 where: short stacking energy: -151.790 Base-Backbone interact. energy: -1.972 local terms energy: -148.960573 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -40.267 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -563.661132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.661132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135986 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -155.853 Base-Backbone interact. energy: 0.358 local terms energy: -145.685830 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -507.981089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.981089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.008284 (E_RNA) where: Base-Base interactions energy: -374.063 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.837 local terms energy: -136.665045 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -524.174751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.174751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.623307 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.051 local terms energy: -136.887351 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -535.310754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.310754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.161972 (E_RNA) where: Base-Base interactions energy: -393.659 where: short stacking energy: -150.416 Base-Backbone interact. energy: 1.392 local terms energy: -143.894107 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -521.259909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.259909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.744955 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.156 local terms energy: -139.733783 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -40.864 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -424.859015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.859015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.778807 (E_RNA) where: Base-Base interactions energy: -322.069 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.360 local terms energy: -108.349514 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 5.920 (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: 52 Temperature: 1.350000 Total energy: -412.684886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.684886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.881973 (E_RNA) where: Base-Base interactions energy: -310.314 where: short stacking energy: -115.404 Base-Backbone interact. energy: 0.797 local terms energy: -128.364359 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 25.197 (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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -606.555416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.555416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.811270 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.002 local terms energy: -162.688231 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -569.918503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.918503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.084387 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.176 local terms energy: -150.941168 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -550.864194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.864194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242228 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -149.493 Base-Backbone interact. energy: 3.001 local terms energy: -148.096067 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.360 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -565.078599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601923 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.004 local terms energy: -151.753834 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -505.523019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.523019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681242 (E_RNA) where: Base-Base interactions energy: -377.571 where: short stacking energy: -139.284 Base-Backbone interact. energy: -1.419 local terms energy: -132.928985 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -525.715561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.715561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322160 (E_RNA) where: Base-Base interactions energy: -384.624 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.883 local terms energy: -140.814552 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -38.981 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -499.029183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.029183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.750020 (E_RNA) where: Base-Base interactions energy: -366.852 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.128 local terms energy: -133.770289 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 1.721 (S_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: 53 Temperature: 1.250000 Total energy: -509.604274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.604274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.269059 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -143.102 Base-Backbone interact. energy: -0.199 local terms energy: -135.022923 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -39.856 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: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -418.041566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.041566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.741177 (E_RNA) where: Base-Base interactions energy: -312.122 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.639 local terms energy: -117.723915 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -413.765412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.765412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.439495 (E_RNA) where: Base-Base interactions energy: -331.015 where: short stacking energy: -118.509 Base-Backbone interact. energy: 2.135 local terms energy: -111.559077 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 26.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -584.607482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180572 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.816 local terms energy: -155.287148 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -603.051631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324504 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -175.774 Base-Backbone interact. energy: -0.008 local terms energy: -165.174560 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.889 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -569.410094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.410094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652797 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.026 local terms energy: -143.503108 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -544.120486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.120486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.591650 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.840 local terms energy: -139.886126 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -541.329454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.329454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861183 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -149.007 Base-Backbone interact. energy: 1.973 local terms energy: -138.974607 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -512.330541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.330541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.626106 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -137.769 Base-Backbone interact. energy: -1.390 local terms energy: -139.021648 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -514.815716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.815716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444033 (E_RNA) where: Base-Base interactions energy: -382.931 where: short stacking energy: -139.542 Base-Backbone interact. energy: 1.988 local terms energy: -134.500897 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -497.950408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.950408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.680056 (E_RNA) where: Base-Base interactions energy: -369.574 where: short stacking energy: -137.713 Base-Backbone interact. energy: 5.399 local terms energy: -134.505063 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -435.052465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.052465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.801188 (E_RNA) where: Base-Base interactions energy: -336.196 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.195 local terms energy: -127.409989 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 28.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -424.881438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.881438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.460086 (E_RNA) where: Base-Base interactions energy: -312.587 where: short stacking energy: -125.613 Base-Backbone interact. energy: -1.752 local terms energy: -122.598164 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -586.403108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.684109 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -163.724 Base-Backbone interact. energy: 0.045 local terms energy: -150.779397 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -44.045 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -601.356385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.356385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514978 (E_RNA) where: Base-Base interactions energy: -444.168 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.005 local terms energy: -157.342417 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.106 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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -566.269527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.269527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775166 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.302 local terms energy: -149.782422 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -551.947952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268390 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -154.278 Base-Backbone interact. energy: -1.237 local terms energy: -144.159933 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -41.501 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -546.052547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.052547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538744 (E_RNA) where: Base-Base interactions energy: -404.487 where: short stacking energy: -152.015 Base-Backbone interact. energy: 2.865 local terms energy: -145.916112 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -508.593129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.036995 (E_RNA) where: Base-Base interactions energy: -383.156 where: short stacking energy: -140.028 Base-Backbone interact. energy: -1.215 local terms energy: -127.665995 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 3.444 (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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -511.338647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.338647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.513698 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -148.040 Base-Backbone interact. energy: 0.391 local terms energy: -142.385230 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 4.175 (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: 55 Temperature: 1.250000 Total energy: -487.070733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.070733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.138916 (E_RNA) where: Base-Base interactions energy: -365.237 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.120 local terms energy: -124.781855 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -454.643175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.643175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.540230 (E_RNA) where: Base-Base interactions energy: -352.918 where: short stacking energy: -136.388 Base-Backbone interact. energy: 1.855 local terms energy: -125.477033 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 21.897 (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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -435.255866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.255866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.561244 (E_RNA) where: Base-Base interactions energy: -317.003 where: short stacking energy: -126.778 Base-Backbone interact. energy: 1.023 local terms energy: -127.859987 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -613.999605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.999605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126828 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.001 local terms energy: -170.088338 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -570.567964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907230 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -153.253 Base-Backbone interact. energy: -0.323 local terms energy: -154.521334 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -557.671472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.958855 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -146.197 Base-Backbone interact. energy: -1.211 local terms energy: -150.570816 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -45.140 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -556.903846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.270976 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.289 local terms energy: -152.741398 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -552.811862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.811862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387955 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.279 local terms energy: -148.994398 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -40.620 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -500.310643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.310643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.788358 (E_RNA) where: Base-Base interactions energy: -371.333 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.762 local terms energy: -129.693165 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 1.478 (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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -526.660884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.660884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.065254 (E_RNA) where: Base-Base interactions energy: -380.905 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.109 local terms energy: -146.051251 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -484.120565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.120565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.613597 (E_RNA) where: Base-Base interactions energy: -365.011 where: short stacking energy: -138.873 Base-Backbone interact. energy: 0.444 local terms energy: -122.046621 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -446.238937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.238937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.560302 (E_RNA) where: Base-Base interactions energy: -332.896 where: short stacking energy: -131.726 Base-Backbone interact. energy: -1.086 local terms energy: -122.578705 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -444.790281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.790281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.224375 (E_RNA) where: Base-Base interactions energy: -346.824 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.086 local terms energy: -120.313782 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 22.434 (S_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: 57 Temperature: 0.900000 Total energy: -613.321047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.321047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.888146 (E_RNA) where: Base-Base interactions energy: -445.218 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.315 local terms energy: -168.355176 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -48.333 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -571.024646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.024646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563352 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.372 local terms energy: -155.272048 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -556.968809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.968809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.619114 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.051 local terms energy: -150.454165 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -42.370 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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -568.690592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.690592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.324743 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -154.763 Base-Backbone interact. energy: 0.181 local terms energy: -158.747459 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -42.784 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -547.331230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.331230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550632 (E_RNA) where: Base-Base interactions energy: -397.644 where: short stacking energy: -146.706 Base-Backbone interact. energy: -1.137 local terms energy: -148.770173 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -528.046635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.046635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.351630 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.098 local terms energy: -135.817692 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -502.451557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.451557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.143532 (E_RNA) where: Base-Base interactions energy: -376.622 where: short stacking energy: -139.729 Base-Backbone interact. energy: -0.753 local terms energy: -127.767946 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 2.692 (S_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: -501.396524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.190177 (E_RNA) where: Base-Base interactions energy: -363.206 where: short stacking energy: -133.942 Base-Backbone interact. energy: 2.436 local terms energy: -141.420455 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -39.189 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -451.634307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.634307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.789051 (E_RNA) where: Base-Base interactions energy: -334.964 where: short stacking energy: -121.103 Base-Backbone interact. energy: -1.198 local terms energy: -123.626579 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -446.886865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.886865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.190624 (E_RNA) where: Base-Base interactions energy: -348.686 where: short stacking energy: -132.232 Base-Backbone interact. energy: 0.111 local terms energy: -118.614805 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 20.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -586.708580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.708580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904205 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.338 local terms energy: -155.914200 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -607.439984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.439984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.589493 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.084 local terms energy: -165.517810 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -573.545452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.545452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743579 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -156.259 Base-Backbone interact. energy: 0.529 local terms energy: -151.703738 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -553.938042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.302276 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -152.439 Base-Backbone interact. energy: 2.837 local terms energy: -151.368910 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -534.416365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.416365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.012208 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -145.353 Base-Backbone interact. energy: 0.758 local terms energy: -134.864014 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -521.168902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.168902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.402814 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -145.870 Base-Backbone interact. energy: 0.415 local terms energy: -140.664530 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -518.252283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.252283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.750006 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -140.465 Base-Backbone interact. energy: 3.471 local terms energy: -131.902766 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -39.146 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -499.577319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.577319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.142089 (E_RNA) where: Base-Base interactions energy: -365.270 where: short stacking energy: -132.630 Base-Backbone interact. energy: -1.321 local terms energy: -137.551374 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. 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: -484.342921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.342921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.157020 (E_RNA) where: Base-Base interactions energy: -372.751 where: short stacking energy: -142.725 Base-Backbone interact. energy: -1.354 local terms energy: -135.052237 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 24.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -447.266762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.266762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.886430 (E_RNA) where: Base-Base interactions energy: -333.383 where: short stacking energy: -120.953 Base-Backbone interact. energy: 1.428 local terms energy: -122.159345 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -575.867919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121764 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.767 local terms energy: -149.724106 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -44.395 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -600.217565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.460386 (E_RNA) where: Base-Base interactions energy: -446.716 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.002 local terms energy: -153.741892 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -578.083291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.083291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.208104 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.379 local terms energy: -151.018613 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -542.338890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.338890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425386 (E_RNA) where: Base-Base interactions energy: -400.652 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.272 local terms energy: -142.500765 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -41.076 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -545.128992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.128992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.377805 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -142.241 Base-Backbone interact. energy: -1.859 local terms energy: -142.396213 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -40.899 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -516.484169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.484169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.741389 (E_RNA) where: Base-Base interactions energy: -380.804 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.127 local terms energy: -136.810095 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -523.237927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.237927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692284 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.121 local terms energy: -134.233641 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -499.868268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.868268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.343526 (E_RNA) where: Base-Base interactions energy: -362.696 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.705 local terms energy: -139.985722 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -491.449971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.449971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.262154 (E_RNA) where: Base-Base interactions energy: -372.772 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.515 local terms energy: -138.975740 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 20.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -452.730005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.730005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.535234 (E_RNA) where: Base-Base interactions energy: -342.547 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.728 local terms energy: -115.450721 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -606.638399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685774 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.005 local terms energy: -168.039636 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -51.201 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -577.645244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.645244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.021282 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.504 local terms energy: -145.837322 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -45.300 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -580.286612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549736 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.095 local terms energy: -152.859480 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -539.604145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.604145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.142837 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -152.662 Base-Backbone interact. energy: -1.100 local terms energy: -144.860756 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -42.140 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -523.294652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645697 (E_RNA) where: Base-Base interactions energy: -388.678 where: short stacking energy: -148.615 Base-Backbone interact. energy: 1.780 local terms energy: -139.748277 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -542.841501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.688520 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -151.444 Base-Backbone interact. energy: -1.738 local terms energy: -140.126758 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -506.842834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.842834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.430931 (E_RNA) where: Base-Base interactions energy: -380.163 where: short stacking energy: -147.945 Base-Backbone interact. energy: 5.316 local terms energy: -140.583292 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 8.588 (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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -519.382016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.382016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.412152 (E_RNA) where: Base-Base interactions energy: -388.790 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.592 local terms energy: -131.029906 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -495.604410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.604410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.067024 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -147.958 Base-Backbone interact. energy: 2.007 local terms energy: -136.359043 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 22.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -425.867124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.867124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.421243 (E_RNA) where: Base-Base interactions energy: -334.779 where: short stacking energy: -128.982 Base-Backbone interact. energy: -1.969 local terms energy: -96.672525 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -601.828734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.828734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.128984 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.281 local terms energy: -157.248153 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -51.386 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: 61 Temperature: 0.950000 Total energy: -575.820856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.321016 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -162.629 Base-Backbone interact. energy: 0.252 local terms energy: -150.886845 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -565.014565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.014565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.591032 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.365 local terms energy: -144.269341 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -548.283107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.283107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.823259 (E_RNA) where: Base-Base interactions energy: -403.795 where: short stacking energy: -151.411 Base-Backbone interact. energy: 1.688 local terms energy: -146.715483 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -528.858478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.858478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.618434 (E_RNA) where: Base-Base interactions energy: -389.798 where: short stacking energy: -146.710 Base-Backbone interact. energy: 0.949 local terms energy: -140.769327 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -39.183 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -541.953990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.953990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.185684 (E_RNA) where: Base-Base interactions energy: -390.878 where: short stacking energy: -143.390 Base-Backbone interact. energy: 0.764 local terms energy: -152.072287 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -40.467 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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -516.656603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.656603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.662126 (E_RNA) where: Base-Base interactions energy: -381.444 where: short stacking energy: -149.912 Base-Backbone interact. energy: 0.174 local terms energy: -140.392189 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -516.960886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.960886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.770040 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -139.352 Base-Backbone interact. energy: -1.199 local terms energy: -139.784758 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -481.881517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.881517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.929118 (E_RNA) where: Base-Base interactions energy: -375.249 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.133 local terms energy: -128.546938 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 22.048 (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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -436.960598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.960598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.866657 (E_RNA) where: Base-Base interactions energy: -327.720 where: short stacking energy: -122.012 Base-Backbone interact. energy: 0.740 local terms energy: -117.887158 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 7.906 (S_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: 62 Temperature: 0.900000 Total energy: -605.953035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.153514 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.000 local terms energy: -166.712571 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -581.741773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.741773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795270 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.086 local terms energy: -153.028867 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -41.727 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: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -555.177371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.388775 (E_RNA) where: Base-Base interactions energy: -404.403 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.373 local terms energy: -150.612231 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -43.362 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -547.115522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.341009 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -153.259 Base-Backbone interact. energy: -0.448 local terms energy: -137.502367 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -537.762281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.762281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.208046 (E_RNA) where: Base-Base interactions energy: -403.411 where: short stacking energy: -148.185 Base-Backbone interact. energy: 3.253 local terms energy: -138.050654 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -514.165362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.165362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.365239 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -141.476 Base-Backbone interact. energy: 2.493 local terms energy: -144.892379 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -520.618354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.618354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.189025 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -149.169 Base-Backbone interact. energy: 1.964 local terms energy: -135.466775 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -506.397136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.397136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.511924 (E_RNA) where: Base-Base interactions energy: -374.498 where: short stacking energy: -141.255 Base-Backbone interact. energy: 1.554 local terms energy: -137.567843 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 4.115 (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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -467.421617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.421617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111579 (E_RNA) where: Base-Base interactions energy: -342.079 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.639 local terms energy: -132.393443 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -452.959584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.959584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.018280 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -133.623 Base-Backbone interact. energy: -0.252 local terms energy: -113.527408 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 25.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -601.497620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.765882 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.002 local terms energy: -162.914582 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -555.239116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392040 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.417 local terms energy: -141.926323 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -577.886620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110154 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.215 local terms energy: -146.401443 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -44.935 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -548.077312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703693 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -153.558 Base-Backbone interact. energy: 2.422 local terms energy: -145.383833 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -515.607478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.607478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.876571 (E_RNA) where: Base-Base interactions energy: -382.479 where: short stacking energy: -134.581 Base-Backbone interact. energy: -0.379 local terms energy: -133.018822 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -37.402 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: 63 Temperature: 1.150000 Total energy: -515.048072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.048072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.090397 (E_RNA) where: Base-Base interactions energy: -387.485 where: short stacking energy: -141.830 Base-Backbone interact. energy: 4.630 local terms energy: -134.235353 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 2.042 (S_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: 63 Temperature: 1.200000 Total energy: -500.021516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.021516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.097845 (E_RNA) where: Base-Base interactions energy: -374.113 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.579 local terms energy: -126.406308 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -471.852756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.852756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.150453 (E_RNA) where: Base-Base interactions energy: -345.958 where: short stacking energy: -127.738 Base-Backbone interact. energy: -1.693 local terms energy: -132.498734 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 8.298 (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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -504.744384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.744384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.616922 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -146.469 Base-Backbone interact. energy: 0.106 local terms energy: -115.990897 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -468.588876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.588876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.681925 (E_RNA) where: Base-Base interactions energy: -375.111 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.242 local terms energy: -111.329312 where: bonds (distance) C4'-P energy: 0.486 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 18.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -620.088950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.088950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.095142 (E_RNA) where: Base-Base interactions energy: -454.360 where: short stacking energy: -175.863 Base-Backbone interact. energy: -0.005 local terms energy: -165.729866 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -570.876095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.876095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267786 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.215 local terms energy: -156.142943 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -532.383453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.383453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.784316 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -148.586 Base-Backbone interact. energy: 0.185 local terms energy: -138.589737 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -575.675206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.675206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.812588 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -160.513 Base-Backbone interact. energy: 1.002 local terms energy: -155.832697 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -44.011 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -536.854515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.854515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.440777 (E_RNA) where: Base-Base interactions energy: -395.530 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.095 local terms energy: -141.816161 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -519.053294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.053294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.573860 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.481 local terms energy: -137.195430 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -480.943267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.943267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.615792 (E_RNA) where: Base-Base interactions energy: -345.715 where: short stacking energy: -134.809 Base-Backbone interact. energy: -1.357 local terms energy: -139.876087 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -500.964297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.964297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.774693 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.057 local terms energy: -123.713511 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 1.810 (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: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -503.224320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.224320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.540213 (E_RNA) where: Base-Base interactions energy: -372.385 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.501 local terms energy: -130.653534 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -468.399949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.399949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.879660 (E_RNA) where: Base-Base interactions energy: -356.788 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.534 local terms energy: -130.558338 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 19.480 (S_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: 65 Temperature: 0.900000 Total energy: -614.272693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.272693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.454661 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.003 local terms energy: -166.552579 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -536.607900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.607900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.418590 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.084 local terms energy: -155.764688 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -569.883952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.406892 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.372 local terms energy: -134.865278 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -567.248321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.248321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.863250 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -162.582 Base-Backbone interact. energy: 1.303 local terms energy: -152.803465 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -518.212911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.212911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613734 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -146.155 Base-Backbone interact. energy: 0.447 local terms energy: -126.520582 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -531.171969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.171969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.644506 (E_RNA) where: Base-Base interactions energy: -389.697 where: short stacking energy: -138.693 Base-Backbone interact. energy: 0.716 local terms energy: -142.664085 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -482.471865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.471865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.449170 (E_RNA) where: Base-Base interactions energy: -346.909 where: short stacking energy: -131.668 Base-Backbone interact. energy: -0.951 local terms energy: -138.589667 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -522.641416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.641416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.595828 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.642 local terms energy: -143.065531 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -464.082623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.082623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.934724 (E_RNA) where: Base-Base interactions energy: -344.927 where: short stacking energy: -125.872 Base-Backbone interact. energy: -0.929 local terms energy: -122.078627 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -474.635823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.635823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.316711 (E_RNA) where: Base-Base interactions energy: -371.561 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.691 local terms energy: -122.063965 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 19.681 (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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -603.613832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.613832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724281 (E_RNA) where: Base-Base interactions energy: -445.112 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.291 local terms energy: -158.321798 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.165 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -548.554027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.554027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.852572 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.062 local terms energy: -147.235435 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -575.640476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.640476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.870107 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -156.838 Base-Backbone interact. energy: 0.436 local terms energy: -151.582120 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -44.777 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -572.351963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908364 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.330 local terms energy: -154.189825 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.503835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.503835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830325 (E_RNA) where: Base-Base interactions energy: -404.366 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.439 local terms energy: -135.025610 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -522.891614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.891614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.576354 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -146.640 Base-Backbone interact. energy: -1.550 local terms energy: -131.383783 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -529.778114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.311120 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.090 local terms energy: -127.847535 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -463.630177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.630177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.850275 (E_RNA) where: Base-Base interactions energy: -342.035 where: short stacking energy: -130.850 Base-Backbone interact. energy: 0.773 local terms energy: -131.588475 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -477.743035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.743035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.109902 (E_RNA) where: Base-Base interactions energy: -379.300 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.700 local terms energy: -123.110045 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 25.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -461.420246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.420246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.902050 (E_RNA) where: Base-Base interactions energy: -346.843 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.294 local terms energy: -117.765019 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -595.677459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.731023 (E_RNA) where: Base-Base interactions energy: -440.801 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.003 local terms energy: -154.927150 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -583.180214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.671100 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.867 local terms energy: -155.309864 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -570.688587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.062237 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -157.876 Base-Backbone interact. energy: 1.314 local terms energy: -154.723273 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -566.115613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.115613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221436 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.129 local terms energy: -144.420370 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -520.880980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.880980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.201665 (E_RNA) where: Base-Base interactions energy: -385.762 where: short stacking energy: -135.884 Base-Backbone interact. energy: 1.867 local terms energy: -137.307410 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -531.318813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.318813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.523362 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -141.369 Base-Backbone interact. energy: 2.252 local terms energy: -146.864044 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -527.928579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.928579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.637669 (E_RNA) where: Base-Base interactions energy: -387.820 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.399 local terms energy: -140.419239 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -489.563323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.563323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.359194 (E_RNA) where: Base-Base interactions energy: -382.515 where: short stacking energy: -140.070 Base-Backbone interact. energy: -0.178 local terms energy: -125.665760 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 18.796 (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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -449.428456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.428456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.613487 (E_RNA) where: Base-Base interactions energy: -331.015 where: short stacking energy: -120.228 Base-Backbone interact. energy: -0.535 local terms energy: -126.063466 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -474.384016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.384016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.578308 (E_RNA) where: Base-Base interactions energy: -346.503 where: short stacking energy: -124.057 Base-Backbone interact. energy: -0.634 local terms energy: -129.441699 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -604.792257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.391886 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.003 local terms energy: -171.229498 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -579.114424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.409721 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.151 local terms energy: -157.105006 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -569.735008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.735008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061790 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.557 local terms energy: -160.402007 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -557.618683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.026935 (E_RNA) where: Base-Base interactions energy: -405.900 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.340 local terms energy: -151.786910 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -538.979404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.979404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.816859 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.816 local terms energy: -133.901154 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -530.442990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.442990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.638521 (E_RNA) where: Base-Base interactions energy: -395.222 where: short stacking energy: -142.202 Base-Backbone interact. energy: 2.581 local terms energy: -137.997478 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -547.465761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.465761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042423 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.244 local terms energy: -144.143057 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -489.055208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.055208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.398631 (E_RNA) where: Base-Base interactions energy: -374.521 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.884 local terms energy: -134.993309 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 21.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -490.565114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.565114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.322504 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -135.467 Base-Backbone interact. energy: -1.073 local terms energy: -123.884217 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -440.135258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.135258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.985374 (E_RNA) where: Base-Base interactions energy: -339.021 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.911 local terms energy: -109.053902 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -611.513845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.513845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.687152 (E_RNA) where: Base-Base interactions energy: -449.299 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.001 local terms energy: -162.387191 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -587.747161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.747161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880472 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.191 local terms energy: -162.247517 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -45.249 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -552.400096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.732504 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -151.585 Base-Backbone interact. energy: 2.124 local terms energy: -144.795591 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -42.504 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -552.788852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.788852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.968475 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.351 local terms energy: -146.490101 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -541.832192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.832192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.365967 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.000 local terms energy: -147.993044 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -561.868736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.114594 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.369 local terms energy: -144.876698 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -534.181011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.181011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731021 (E_RNA) where: Base-Base interactions energy: -391.832 where: short stacking energy: -150.146 Base-Backbone interact. energy: 0.776 local terms energy: -146.674876 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -495.227123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.227123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.981634 (E_RNA) where: Base-Base interactions energy: -369.009 where: short stacking energy: -132.982 Base-Backbone interact. energy: -0.789 local terms energy: -127.183675 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -480.438841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.438841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.981345 (E_RNA) where: Base-Base interactions energy: -363.837 where: short stacking energy: -141.120 Base-Backbone interact. energy: 0.852 local terms energy: -136.995928 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 19.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -454.188370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.188370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.560657 (E_RNA) where: Base-Base interactions energy: -335.319 where: short stacking energy: -127.285 Base-Backbone interact. energy: -0.278 local terms energy: -128.321738 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -605.898512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.898512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.079659 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.239 local terms energy: -163.489824 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.922 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -578.214230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.214230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.388765 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -161.724 Base-Backbone interact. energy: 0.066 local terms energy: -150.316929 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -554.964401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165793 (E_RNA) where: Base-Base interactions energy: -414.579 where: short stacking energy: -150.025 Base-Backbone interact. energy: 2.460 local terms energy: -143.047187 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -41.697 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -557.818094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.962957 (E_RNA) where: Base-Base interactions energy: -417.942 where: short stacking energy: -156.710 Base-Backbone interact. energy: 0.197 local terms energy: -140.217299 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -574.000705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.000705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.676198 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.028 local terms energy: -154.077104 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -526.209480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.209480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.087971 (E_RNA) where: Base-Base interactions energy: -382.536 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.401 local terms energy: -145.692809 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -510.964623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.964623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.671167 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.025 local terms energy: -130.050802 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -503.973408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.973408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.503774 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.699 local terms energy: -111.083819 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -39.571 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -482.585666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.585666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.370077 (E_RNA) where: Base-Base interactions energy: -370.283 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.426 local terms energy: -134.661056 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 22.784 (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: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -449.029153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.029153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.067356 (E_RNA) where: Base-Base interactions energy: -333.467 where: short stacking energy: -124.383 Base-Backbone interact. energy: -2.247 local terms energy: -122.353408 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -614.626122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.626122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.084152 (E_RNA) where: Base-Base interactions energy: -451.027 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.042 local terms energy: -164.014968 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -51.588 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -586.625561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.625561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.857041 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.088 local terms energy: -163.393929 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -45.111 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -561.383889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.383889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531098 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -154.058 Base-Backbone interact. energy: 1.255 local terms energy: -151.888044 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -575.554751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.554751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612645 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.243 local terms energy: -150.559300 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -563.122583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.122583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269364 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.279 local terms energy: -147.100849 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -524.538238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.538238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.525804 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -148.072 Base-Backbone interact. energy: 0.613 local terms energy: -136.379426 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -507.248615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.248615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.466363 (E_RNA) where: Base-Base interactions energy: -374.251 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.788 local terms energy: -133.426610 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -489.192391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.192391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843096 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.271 local terms energy: -119.291923 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 19.651 (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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -496.644478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.644478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.462616 (E_RNA) where: Base-Base interactions energy: -369.934 where: short stacking energy: -133.732 Base-Backbone interact. energy: 0.197 local terms energy: -131.062742 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -438.772801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.772801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.772452 (E_RNA) where: Base-Base interactions energy: -320.570 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.814 local terms energy: -122.388425 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -609.073932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.073932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.232937 (E_RNA) where: Base-Base interactions energy: -445.791 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.003 local terms energy: -163.439329 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -580.023202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.023202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415996 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -154.726 Base-Backbone interact. energy: 0.446 local terms energy: -169.628211 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -586.728430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.087140 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.002 local terms energy: -156.105844 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -50.618 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: 72 Temperature: 1.050000 Total energy: -542.860555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.860555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.705295 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -151.036 Base-Backbone interact. energy: 1.227 local terms energy: -142.954579 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -570.374736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.667940 (E_RNA) where: Base-Base interactions energy: -423.590 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.224 local terms energy: -148.851113 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -524.849793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.849793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.778988 (E_RNA) where: Base-Base interactions energy: -386.303 where: short stacking energy: -139.210 Base-Backbone interact. energy: -0.400 local terms energy: -139.075980 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -502.639556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.639556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.284464 (E_RNA) where: Base-Base interactions energy: -377.070 where: short stacking energy: -131.872 Base-Backbone interact. energy: 3.540 local terms energy: -130.753983 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -492.751623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.751623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.908596 (E_RNA) where: Base-Base interactions energy: -388.164 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.579 local terms energy: -124.166047 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 20.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -509.229355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.229355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.176788 (E_RNA) where: Base-Base interactions energy: -373.855 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.904 local terms energy: -136.418503 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -453.103457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.103457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.191529 (E_RNA) where: Base-Base interactions energy: -329.157 where: short stacking energy: -120.957 Base-Backbone interact. energy: -1.008 local terms energy: -134.026038 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -608.126891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.126891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.153189 (E_RNA) where: Base-Base interactions energy: -449.744 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.279 local terms energy: -158.130141 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -606.033902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.033902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.261128 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.001 local terms energy: -168.105475 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.832 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: 73 Temperature: 1.000000 Total energy: -567.447928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.447928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751424 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -158.960 Base-Backbone interact. energy: 0.774 local terms energy: -149.637869 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -42.615 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -570.952327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.952327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.201595 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.273 local terms energy: -156.970521 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -535.309696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.309696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.769529 (E_RNA) where: Base-Base interactions energy: -401.596 where: short stacking energy: -148.714 Base-Backbone interact. energy: 2.149 local terms energy: -136.322502 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -518.264850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.264850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.322527 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -141.711 Base-Backbone interact. energy: 0.209 local terms energy: -136.836358 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -512.113582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.113582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.677630 (E_RNA) where: Base-Base interactions energy: -375.789 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.524 local terms energy: -136.364002 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -501.901633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.901633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.608860 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.896 local terms energy: -132.713976 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -39.293 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: 73 Temperature: 1.300000 Total energy: -492.029317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.708646 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.566 local terms energy: -131.152318 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 19.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -460.641569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.641569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.061108 (E_RNA) where: Base-Base interactions energy: -356.616 where: short stacking energy: -131.645 Base-Backbone interact. energy: 0.756 local terms energy: -111.200649 where: bonds (distance) C4'-P energy: -7.914 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -598.768721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103627 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.002 local terms energy: -156.640882 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -47.794 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -600.078133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.078133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.546165 (E_RNA) where: Base-Base interactions energy: -436.484 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.001 local terms energy: -164.061277 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.200 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -567.257880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.257880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590541 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.328 local terms energy: -158.370497 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -567.345551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457227 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.150 local terms energy: -145.415361 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -518.759240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.759240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.231706 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.792 local terms energy: -129.903270 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -520.722605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.722605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.907724 (E_RNA) where: Base-Base interactions energy: -382.955 where: short stacking energy: -135.588 Base-Backbone interact. energy: 3.110 local terms energy: -141.062190 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -41.628 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -533.212170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.212170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.633281 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -146.043 Base-Backbone interact. energy: 1.060 local terms energy: -143.969218 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -41.118 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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -521.373347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.373347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.669020 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -151.411 Base-Backbone interact. energy: 3.610 local terms energy: -127.974162 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -40.641 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: 74 Temperature: 1.300000 Total energy: -483.401647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.401647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.921814 (E_RNA) where: Base-Base interactions energy: -372.184 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.435 local terms energy: -132.302353 where: bonds (distance) C4'-P energy: -10.577 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 21.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -455.688929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.688929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.763092 (E_RNA) where: Base-Base interactions energy: -342.983 where: short stacking energy: -129.055 Base-Backbone interact. energy: 1.921 local terms energy: -123.700246 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -603.280459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.280459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.668656 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.006 local terms energy: -165.354611 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.698 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: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -603.010777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.010777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.270370 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.000 local terms energy: -160.057048 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -571.714286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.714286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916357 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -160.855 Base-Backbone interact. energy: 0.343 local terms energy: -148.361540 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -560.259570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.259570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804922 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -155.669 Base-Backbone interact. energy: 0.478 local terms energy: -149.645539 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -41.948 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -529.809262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.809262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.061666 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -140.629 Base-Backbone interact. energy: 1.241 local terms energy: -146.519622 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -537.486726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.486726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.600548 (E_RNA) where: Base-Base interactions energy: -395.698 where: short stacking energy: -144.577 Base-Backbone interact. energy: 1.689 local terms energy: -143.652257 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -515.944377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.944377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.716742 (E_RNA) where: Base-Base interactions energy: -371.579 where: short stacking energy: -136.243 Base-Backbone interact. energy: -0.331 local terms energy: -144.806352 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -484.793667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.793667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.325654 (E_RNA) where: Base-Base interactions energy: -372.235 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.155 local terms energy: -132.935382 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 20.532 (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: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -495.498154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.498154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184200 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -125.669 Base-Backbone interact. energy: -0.759 local terms energy: -128.593363 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -461.320954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.320954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504913 (E_RNA) where: Base-Base interactions energy: -335.705 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.541 local terms energy: -137.258840 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 12.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -610.372139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.372139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.474781 (E_RNA) where: Base-Base interactions energy: -445.464 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.002 local terms energy: -165.008701 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.539 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: 76 Temperature: 0.950000 Total energy: -606.353741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.478382 (E_RNA) where: Base-Base interactions energy: -448.327 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.009 local terms energy: -158.143013 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -572.964422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146535 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.041 local terms energy: -147.759031 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -574.743952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.743952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.272376 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.346 local terms energy: -157.273330 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -543.081437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.081437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.423251 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -150.986 Base-Backbone interact. energy: -1.076 local terms energy: -139.919889 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -525.276407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.276407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.960300 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -148.351 Base-Backbone interact. energy: -0.179 local terms energy: -138.911683 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -503.610012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.610012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.350498 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.223 local terms energy: -130.151918 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -494.221444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.221444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.958768 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -145.327 Base-Backbone interact. energy: 1.512 local terms energy: -138.789832 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 16.737 (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: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -514.127971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.127971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.471624 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.042 local terms energy: -146.840477 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -449.771878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.771878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.669095 (E_RNA) where: Base-Base interactions energy: -334.733 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.164 local terms energy: -119.771969 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 4.897 (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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -615.534886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.534886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.578367 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.007 local terms energy: -171.776420 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -598.115726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.115726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.523871 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.001 local terms energy: -159.173500 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -571.157689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.580817 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -157.086 Base-Backbone interact. energy: 0.750 local terms energy: -151.220925 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -562.801335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344954 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.263 local terms energy: -154.573338 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -546.147538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.147538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.484336 (E_RNA) where: Base-Base interactions energy: -405.684 where: short stacking energy: -151.598 Base-Backbone interact. energy: 1.414 local terms energy: -142.213730 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -42.262 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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -536.625329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.625329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.416055 (E_RNA) where: Base-Base interactions energy: -395.850 where: short stacking energy: -146.791 Base-Backbone interact. energy: -1.910 local terms energy: -139.655587 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -512.683181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.683181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.596368 (E_RNA) where: Base-Base interactions energy: -376.474 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.467 local terms energy: -136.655521 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -503.504870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.504870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.696423 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -143.626 Base-Backbone interact. energy: -1.067 local terms energy: -118.666030 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -41.126 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: 77 Temperature: 1.300000 Total energy: -489.100436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.100436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.314701 (E_RNA) where: Base-Base interactions energy: -367.041 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.418 local terms energy: -139.855320 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 18.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -445.169640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.169640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.444992 (E_RNA) where: Base-Base interactions energy: -330.856 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.419 local terms energy: -119.169964 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.500352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.500352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.657891 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -176.429 Base-Backbone interact. energy: -0.001 local terms energy: -162.345034 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.155 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -590.668128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.668128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868686 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.122 local terms energy: -158.261791 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -572.843800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.843800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.301149 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -159.846 Base-Backbone interact. energy: 0.092 local terms energy: -151.624591 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -42.291 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -561.609225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.609225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700462 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.359 local terms energy: -139.886733 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -46.483 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: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -532.262240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.262240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.187974 (E_RNA) where: Base-Base interactions energy: -400.461 where: short stacking energy: -150.803 Base-Backbone interact. energy: -1.203 local terms energy: -131.523655 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -525.953214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.953214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553488 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -144.418 Base-Backbone interact. energy: 3.046 local terms energy: -132.511959 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -40.333 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -507.717136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.717136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.507659 (E_RNA) where: Base-Base interactions energy: -370.171 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.337 local terms energy: -137.999122 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -509.277970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.277970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.845461 (E_RNA) where: Base-Base interactions energy: -368.774 where: short stacking energy: -139.509 Base-Backbone interact. energy: 0.546 local terms energy: -142.617530 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -42.047 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -500.197476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.197476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.882921 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.001 local terms energy: -144.009933 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 16.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -453.321155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.321155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.052414 (E_RNA) where: Base-Base interactions energy: -336.277 where: short stacking energy: -116.198 Base-Backbone interact. energy: -0.368 local terms energy: -121.406633 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 4.731 (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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -611.384071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.384071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.516781 (E_RNA) where: Base-Base interactions energy: -449.577 where: short stacking energy: -172.350 Base-Backbone interact. energy: -0.002 local terms energy: -162.010989 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -584.580568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735747 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -167.532 Base-Backbone interact. energy: 0.132 local terms energy: -144.370174 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -592.408299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510389 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.157 local terms energy: -158.732846 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -559.153366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.153366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.299554 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -156.642 Base-Backbone interact. energy: 0.363 local terms energy: -140.109126 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -45.397 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: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -539.324327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.324327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.929546 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -142.935 Base-Backbone interact. energy: 0.517 local terms energy: -138.322564 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -39.106 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -526.231448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.231448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.040694 (E_RNA) where: Base-Base interactions energy: -389.486 where: short stacking energy: -146.006 Base-Backbone interact. energy: 2.065 local terms energy: -139.620378 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -535.450650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.450650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.889898 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -152.257 Base-Backbone interact. energy: -1.894 local terms energy: -139.455261 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -481.883877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.883877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.934320 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.124 local terms energy: -120.442228 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 18.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -517.576709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.576709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726628 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -140.580 Base-Backbone interact. energy: -2.110 local terms energy: -127.669672 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -40.352 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: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -481.589185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.589185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.391371 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -133.808 Base-Backbone interact. energy: -0.438 local terms energy: -115.665910 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -40.051 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -582.190778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.190778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552377 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -164.386 Base-Backbone interact. energy: 0.386 local terms energy: -157.119500 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -600.515975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.756270 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.212 local terms energy: -164.401899 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -572.559255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.559255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.970937 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.367 local terms energy: -153.854166 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -43.995 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -582.675541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.944866 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.004 local terms energy: -154.901633 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.439 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -547.542707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.058101 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -146.141 Base-Backbone interact. energy: 0.053 local terms energy: -141.696246 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -531.485766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.485766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.386640 (E_RNA) where: Base-Base interactions energy: -392.358 where: short stacking energy: -150.346 Base-Backbone interact. energy: -1.484 local terms energy: -139.544746 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -522.545540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.545540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.444798 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.471 local terms energy: -143.418227 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 1.899 (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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -496.531954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.531954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.746451 (E_RNA) where: Base-Base interactions energy: -372.743 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.002 local terms energy: -143.001024 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 19.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -477.709612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.709612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.897107 (E_RNA) where: Base-Base interactions energy: -354.277 where: short stacking energy: -125.358 Base-Backbone interact. energy: -1.103 local terms energy: -125.517568 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -493.266812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.266812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.740531 (E_RNA) where: Base-Base interactions energy: -358.802 where: short stacking energy: -129.482 Base-Backbone interact. energy: 1.243 local terms energy: -137.181442 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.560 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -584.395471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.691609 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.147 local terms energy: -151.468798 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -42.503 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -610.493582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.493582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.938572 (E_RNA) where: Base-Base interactions energy: -447.919 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.000 local terms energy: -163.019479 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -562.632442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020430 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.427 local terms energy: -148.996786 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -590.431946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.431946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564432 (E_RNA) where: Base-Base interactions energy: -428.807 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.005 local terms energy: -161.752281 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.182 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -534.428952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.428952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879686 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.361 local terms energy: -140.139127 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -529.259615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.259615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949985 (E_RNA) where: Base-Base interactions energy: -390.868 where: short stacking energy: -144.097 Base-Backbone interact. energy: 0.341 local terms energy: -139.422487 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -498.666858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.666858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.606569 (E_RNA) where: Base-Base interactions energy: -372.159 where: short stacking energy: -132.863 Base-Backbone interact. energy: 0.598 local terms energy: -130.045892 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 2.940 (S_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: 81 Temperature: 1.250000 Total energy: -487.216131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.216131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.383626 (E_RNA) where: Base-Base interactions energy: -368.813 where: short stacking energy: -135.468 Base-Backbone interact. energy: -0.408 local terms energy: -122.162722 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -474.184382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.184382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.002322 (E_RNA) where: Base-Base interactions energy: -362.727 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.730 local terms energy: -127.544847 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 16.818 (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: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -496.292465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.292465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.622363 (E_RNA) where: Base-Base interactions energy: -372.823 where: short stacking energy: -137.528 Base-Backbone interact. energy: -1.334 local terms energy: -123.465673 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.782 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: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -613.073770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.073770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.173007 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.002 local terms energy: -168.604142 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -50.898 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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -575.210209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.210209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410872 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -159.672 Base-Backbone interact. energy: 0.097 local terms energy: -147.456741 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -593.835512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.382864 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.001 local terms energy: -157.245755 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -559.198130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.473178 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.383 local terms energy: -145.577861 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -551.687219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.890004 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -159.815 Base-Backbone interact. energy: 1.740 local terms energy: -142.508470 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -522.670550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.670550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.581315 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -144.966 Base-Backbone interact. energy: -0.056 local terms energy: -132.290551 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -524.458430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.458430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.294449 (E_RNA) where: Base-Base interactions energy: -385.034 where: short stacking energy: -142.458 Base-Backbone interact. energy: 1.992 local terms energy: -142.252340 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -39.048 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: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -494.284978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.284978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.975592 (E_RNA) where: Base-Base interactions energy: -379.526 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.461 local terms energy: -115.988231 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -495.381292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.556952 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.241 local terms energy: -137.390047 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 18.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -488.806043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.806043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.473276 (E_RNA) where: Base-Base interactions energy: -371.509 where: short stacking energy: -137.274 Base-Backbone interact. energy: 0.221 local terms energy: -119.302773 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -614.758305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.758305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.185541 (E_RNA) where: Base-Base interactions energy: -452.936 where: short stacking energy: -176.950 Base-Backbone interact. energy: -0.001 local terms energy: -162.248032 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -595.332869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.507911 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.005 local terms energy: -157.244222 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -573.049780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.049780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287444 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -155.967 Base-Backbone interact. energy: 1.205 local terms energy: -149.620635 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -43.013 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: 83 Temperature: 1.050000 Total energy: -547.673347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.673347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.119212 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -152.325 Base-Backbone interact. energy: 0.004 local terms energy: -141.470721 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -554.335536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.335536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.482046 (E_RNA) where: Base-Base interactions energy: -412.181 where: short stacking energy: -152.227 Base-Backbone interact. energy: 0.202 local terms energy: -142.503567 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -44.582 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -523.669015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.669015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.960467 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -149.922 Base-Backbone interact. energy: -1.164 local terms energy: -131.158153 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -510.496178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.496178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.941607 (E_RNA) where: Base-Base interactions energy: -378.075 where: short stacking energy: -140.498 Base-Backbone interact. energy: 3.347 local terms energy: -138.281586 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 1.445 (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: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -499.164038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.164038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191372 (E_RNA) where: Base-Base interactions energy: -379.037 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.001 local terms energy: -137.153440 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 17.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -489.424758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.424758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.740160 (E_RNA) where: Base-Base interactions energy: -370.936 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.719 local terms energy: -123.084801 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -480.932996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.932996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.217342 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -131.135 Base-Backbone interact. energy: 3.941 local terms energy: -134.339487 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -604.427085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.427085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.593185 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -174.923 Base-Backbone interact. energy: -0.239 local terms energy: -161.770395 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -51.367 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -601.366491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.743600 (E_RNA) where: Base-Base interactions energy: -442.592 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.001 local terms energy: -159.150829 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -574.312632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560023 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.173 local terms energy: -155.928974 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -42.233 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -544.998052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.998052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.116325 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -148.599 Base-Backbone interact. energy: 2.306 local terms energy: -139.220461 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -543.421025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.349379 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.144 local terms energy: -150.445943 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -40.786 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -562.332397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143665 (E_RNA) where: Base-Base interactions energy: -408.003 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.827 local terms energy: -154.313923 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -510.125860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.068944 (E_RNA) where: Base-Base interactions energy: -384.859 where: short stacking energy: -141.142 Base-Backbone interact. energy: 0.813 local terms energy: -130.084812 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -474.422899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.422899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.713378 (E_RNA) where: Base-Base interactions energy: -354.437 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.013 local terms energy: -138.263280 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 18.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -490.028342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.028342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.637880 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.880 local terms energy: -129.830962 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -479.770110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.770110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.558228 (E_RNA) where: Base-Base interactions energy: -360.523 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.509 local terms energy: -123.526946 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -603.471874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.471874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734789 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.013 local terms energy: -164.156640 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.005 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -608.728199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.728199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.056215 (E_RNA) where: Base-Base interactions energy: -443.818 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.164 local terms energy: -165.074481 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -49.804 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: 85 Temperature: 1.000000 Total energy: -573.285102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.747929 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.040 local terms energy: -151.707106 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -540.036927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.002384 (E_RNA) where: Base-Base interactions energy: -397.187 where: short stacking energy: -143.658 Base-Backbone interact. energy: -1.040 local terms energy: -142.775959 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -40.103 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -546.964188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.964188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211749 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -146.217 Base-Backbone interact. energy: 0.148 local terms energy: -150.177007 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -555.048271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.048271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.709253 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.636 local terms energy: -141.811268 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -45.660 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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -512.722522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.722522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.447475 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -146.661 Base-Backbone interact. energy: 1.226 local terms energy: -127.806401 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -504.469467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.469467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.574767 (E_RNA) where: Base-Base interactions energy: -375.681 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.787 local terms energy: -131.106499 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -455.345156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.345156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.508245 (E_RNA) where: Base-Base interactions energy: -356.452 where: short stacking energy: -129.065 Base-Backbone interact. energy: -0.283 local terms energy: -117.773827 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 19.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -485.583983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.583983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.103436 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.509 local terms energy: -110.420210 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -41.643 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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -607.410810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.410810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479216 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.020 local terms energy: -163.843419 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -591.648595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902983 (E_RNA) where: Base-Base interactions energy: -438.309 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.002 local terms energy: -153.591935 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.936 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -573.679067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.679067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835474 (E_RNA) where: Base-Base interactions energy: -415.455 where: short stacking energy: -157.420 Base-Backbone interact. energy: 1.566 local terms energy: -159.946583 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -42.822 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -548.830028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.830028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.693832 (E_RNA) where: Base-Base interactions energy: -408.855 where: short stacking energy: -153.283 Base-Backbone interact. energy: 1.351 local terms energy: -143.189792 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -548.669713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.669713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.035351 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -155.719 Base-Backbone interact. energy: 0.307 local terms energy: -147.650752 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 3.366 (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: 86 Temperature: 1.150000 Total energy: -519.103680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.103680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.579065 (E_RNA) where: Base-Base interactions energy: -387.589 where: short stacking energy: -139.926 Base-Backbone interact. energy: 0.359 local terms energy: -133.348745 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -538.318057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.318057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.543024 (E_RNA) where: Base-Base interactions energy: -401.721 where: short stacking energy: -147.408 Base-Backbone interact. energy: 0.111 local terms energy: -136.932862 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -517.579930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.417573 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -142.545 Base-Backbone interact. energy: 1.167 local terms energy: -131.927073 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -494.873605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.885770 (E_RNA) where: Base-Base interactions energy: -372.199 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.704 local terms energy: -127.983108 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -454.496916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.496916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.674764 (E_RNA) where: Base-Base interactions energy: -361.180 where: short stacking energy: -138.809 Base-Backbone interact. energy: -0.017 local terms energy: -113.477932 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 20.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -604.339816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.339816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.554848 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.000 local terms energy: -168.040731 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -595.578630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.578630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806671 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.002 local terms energy: -156.267693 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -563.229662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.826746 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.213 local terms energy: -148.758829 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -44.530 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -554.172184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.172184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.277262 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.505 local terms energy: -144.682195 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -42.535 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: 87 Temperature: 1.100000 Total energy: -536.533406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.377893 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -149.214 Base-Backbone interact. energy: 0.067 local terms energy: -134.630034 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 1.844 (S_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: 87 Temperature: 1.150000 Total energy: -520.141894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.141894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.245696 (E_RNA) where: Base-Base interactions energy: -380.119 where: short stacking energy: -137.390 Base-Backbone interact. energy: 0.476 local terms energy: -143.603034 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -38.622 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -515.418413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.418413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.289468 (E_RNA) where: Base-Base interactions energy: -388.934 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.668 local terms energy: -130.687274 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -499.073283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.073283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.258016 (E_RNA) where: Base-Base interactions energy: -370.840 where: short stacking energy: -135.208 Base-Backbone interact. energy: -1.536 local terms energy: -132.882343 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -515.045907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.045907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.739951 (E_RNA) where: Base-Base interactions energy: -392.125 where: short stacking energy: -146.076 Base-Backbone interact. energy: 0.467 local terms energy: -124.081118 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -459.113370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.113370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.787811 (E_RNA) where: Base-Base interactions energy: -353.429 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.011 local terms energy: -123.347474 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 17.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -597.395346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.395346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669691 (E_RNA) where: Base-Base interactions energy: -432.016 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.001 local terms energy: -165.653104 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -607.221862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.221862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.314499 (E_RNA) where: Base-Base interactions energy: -445.782 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.001 local terms energy: -163.926028 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -580.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506927 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.056 local terms energy: -153.692838 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -565.680281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.680281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.234691 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.023 local terms energy: -149.483010 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -534.774983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.774983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536077 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -153.676 Base-Backbone interact. energy: 3.795 local terms energy: -130.266852 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -532.140761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.140761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.557944 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.268 local terms energy: -135.284298 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -532.638681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.638681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.386660 (E_RNA) where: Base-Base interactions energy: -398.594 where: short stacking energy: -146.923 Base-Backbone interact. energy: 0.800 local terms energy: -135.592962 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -493.347526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.347526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.026439 (E_RNA) where: Base-Base interactions energy: -377.253 where: short stacking energy: -140.756 Base-Backbone interact. energy: 1.235 local terms energy: -121.008054 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 3.679 (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: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -512.261764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.261764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.151214 (E_RNA) where: Base-Base interactions energy: -375.070 where: short stacking energy: -141.991 Base-Backbone interact. energy: 2.274 local terms energy: -140.355100 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -476.905962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.905962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909692 (E_RNA) where: Base-Base interactions energy: -370.502 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.301 local terms energy: -119.107393 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 13.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -612.754389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.943079 (E_RNA) where: Base-Base interactions energy: -447.832 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.001 local terms energy: -165.110621 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -609.171266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.171266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.347508 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.042 local terms energy: -168.576466 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -577.082300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.082300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317873 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.216 local terms energy: -153.113032 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -549.928649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.928649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.292322 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -150.656 Base-Backbone interact. energy: 0.067 local terms energy: -147.998350 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -556.009411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292537 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.040 local terms energy: -144.614119 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -43.511 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: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -520.355330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464533 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -146.077 Base-Backbone interact. energy: 0.698 local terms energy: -141.850991 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 2.109 (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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -529.555367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.555367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.057822 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -142.901 Base-Backbone interact. energy: 1.636 local terms energy: -146.482419 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -500.205922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.404691 (E_RNA) where: Base-Base interactions energy: -367.932 where: short stacking energy: -139.362 Base-Backbone interact. energy: 1.501 local terms energy: -134.973713 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -506.446895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.446895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.849486 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.852 local terms energy: -125.930927 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 2.403 (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: 89 Temperature: 1.350000 Total energy: -467.424836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.424836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.529698 (E_RNA) where: Base-Base interactions energy: -359.370 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.010 local terms energy: -121.149959 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 13.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -611.581249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.581249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.785932 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.001 local terms energy: -164.213578 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -50.569 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -602.167865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.167865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241337 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.005 local terms energy: -164.599690 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -574.649400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.649400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813296 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.306 local terms energy: -155.159322 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -45.134 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: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -549.988944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.988944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491235 (E_RNA) where: Base-Base interactions energy: -397.243 where: short stacking energy: -151.771 Base-Backbone interact. energy: 1.501 local terms energy: -154.749398 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -569.639032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.701784 (E_RNA) where: Base-Base interactions energy: -416.539 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.187 local terms energy: -152.975409 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -522.917247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.917247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.512190 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -137.356 Base-Backbone interact. energy: 2.848 local terms energy: -143.134082 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -40.099 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -505.266186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.266186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.386016 (E_RNA) where: Base-Base interactions energy: -377.888 where: short stacking energy: -141.086 Base-Backbone interact. energy: 0.924 local terms energy: -129.448465 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -512.897933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.897933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.474845 (E_RNA) where: Base-Base interactions energy: -377.163 where: short stacking energy: -142.652 Base-Backbone interact. energy: 0.453 local terms energy: -139.764709 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -487.650914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.650914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.234815 (E_RNA) where: Base-Base interactions energy: -367.667 where: short stacking energy: -138.756 Base-Backbone interact. energy: -0.344 local terms energy: -124.224336 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -452.137476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.137476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.077392 (E_RNA) where: Base-Base interactions energy: -352.596 where: short stacking energy: -131.642 Base-Backbone interact. energy: 2.980 local terms energy: -126.460778 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 23.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -608.249183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.249183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.468586 (E_RNA) where: Base-Base interactions energy: -449.135 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.003 local terms energy: -159.330942 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -580.209692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337505 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.214 local terms energy: -154.193759 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -599.944102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.944102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.271654 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.238 local terms energy: -156.734622 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -564.755568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.755568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400664 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.225 local terms energy: -144.756739 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -541.244704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.244704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.458041 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.761 local terms energy: -136.403888 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -521.095766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.095766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.926363 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -148.570 Base-Backbone interact. energy: 1.191 local terms energy: -142.743868 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -501.664204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.664204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.671361 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.957 local terms energy: -142.984764 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 5.007 (S_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: 91 Temperature: 1.250000 Total energy: -500.047717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.047717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.051596 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -135.864 Base-Backbone interact. energy: -0.083 local terms energy: -121.851233 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -504.440121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.440121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.269081 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -141.321 Base-Backbone interact. energy: 5.127 local terms energy: -140.382074 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -446.664557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.664557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.024181 (E_RNA) where: Base-Base interactions energy: -349.431 where: short stacking energy: -132.186 Base-Backbone interact. energy: 1.332 local terms energy: -119.925021 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 21.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -615.017408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.017408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.175428 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.130 local terms energy: -170.715424 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -584.222237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.222237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602780 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.418 local terms energy: -149.581135 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -44.985 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: 92 Temperature: 1.000000 Total energy: -595.363844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.363844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792431 (E_RNA) where: Base-Base interactions energy: -438.411 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.003 local terms energy: -157.378453 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.050 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: 92 Temperature: 1.050000 Total energy: -564.266113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.266113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.347392 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -161.316 Base-Backbone interact. energy: 4.668 local terms energy: -149.245546 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -41.556 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: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -541.045091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.045091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541339 (E_RNA) where: Base-Base interactions energy: -400.377 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.773 local terms energy: -140.390511 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -514.772951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.772951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.336851 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.333 local terms energy: -129.166788 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -38.007 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -520.102270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.102270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.787116 (E_RNA) where: Base-Base interactions energy: -382.033 where: short stacking energy: -136.616 Base-Backbone interact. energy: 5.781 local terms energy: -144.534523 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -508.059921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.059921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.400961 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.300 local terms energy: -129.980700 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -493.106789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.106789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.522909 (E_RNA) where: Base-Base interactions energy: -359.995 where: short stacking energy: -135.529 Base-Backbone interact. energy: -1.547 local terms energy: -137.981154 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -459.833817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.833817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.497935 (E_RNA) where: Base-Base interactions energy: -352.655 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.006 local terms energy: -134.837128 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 27.664 (S_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: 93 Temperature: 0.900000 Total energy: -604.183558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.183558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.363012 (E_RNA) where: Base-Base interactions energy: -445.233 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.001 local terms energy: -159.128420 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.123 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: 93 Temperature: 0.950000 Total energy: -602.718104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812510 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.002 local terms energy: -167.776380 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -52.802 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -563.045694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.045694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.227993 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -151.774 Base-Backbone interact. energy: 0.754 local terms energy: -147.417277 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -563.296863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.887944 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.135 local terms energy: -147.768473 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -43.131 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: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -547.588654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.662438 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -151.821 Base-Backbone interact. energy: 2.797 local terms energy: -140.915237 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -544.861430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.861430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.203553 (E_RNA) where: Base-Base interactions energy: -391.601 where: short stacking energy: -147.205 Base-Backbone interact. energy: 1.446 local terms energy: -155.048506 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -519.150325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.150325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.178089 (E_RNA) where: Base-Base interactions energy: -381.028 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.299 local terms energy: -139.851294 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -496.551832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.551832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.610899 (E_RNA) where: Base-Base interactions energy: -366.960 where: short stacking energy: -137.860 Base-Backbone interact. energy: 2.531 local terms energy: -140.181999 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -488.815200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.815200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837964 (E_RNA) where: Base-Base interactions energy: -366.467 where: short stacking energy: -139.488 Base-Backbone interact. energy: 1.574 local terms energy: -132.230567 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -463.222905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.222905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.134224 (E_RNA) where: Base-Base interactions energy: -353.017 where: short stacking energy: -134.715 Base-Backbone interact. energy: 2.537 local terms energy: -130.653913 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 17.911 (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: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -612.737288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.737288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.810728 (E_RNA) where: Base-Base interactions energy: -448.771 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.001 local terms energy: -164.038750 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.327456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.612167 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.000 local terms energy: -163.144009 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.470 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -576.898550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.898550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.269996 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.106 local terms energy: -144.453456 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -556.684436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.684436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013298 (E_RNA) where: Base-Base interactions energy: -406.223 where: short stacking energy: -142.761 Base-Backbone interact. energy: 0.725 local terms energy: -151.515758 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -535.387849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.387849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.224755 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -153.661 Base-Backbone interact. energy: 0.746 local terms energy: -135.122115 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -530.487381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.487381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.553423 (E_RNA) where: Base-Base interactions energy: -395.440 where: short stacking energy: -146.646 Base-Backbone interact. energy: 0.045 local terms energy: -138.158957 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -507.475670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.475670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.333065 (E_RNA) where: Base-Base interactions energy: -373.042 where: short stacking energy: -142.501 Base-Backbone interact. energy: -1.049 local terms energy: -136.241477 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -498.159706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.159706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.967504 (E_RNA) where: Base-Base interactions energy: -369.117 where: short stacking energy: -138.301 Base-Backbone interact. energy: 0.503 local terms energy: -132.321810 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -478.930874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.930874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.445731 (E_RNA) where: Base-Base interactions energy: -356.513 where: short stacking energy: -126.558 Base-Backbone interact. energy: 0.903 local terms energy: -124.120922 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -469.910922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.910922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.379920 (E_RNA) where: Base-Base interactions energy: -356.211 where: short stacking energy: -133.998 Base-Backbone interact. energy: -0.525 local terms energy: -129.643852 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 16.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.858519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.858519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.006355 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.000 local terms energy: -164.109002 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -612.671420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.671420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.176181 (E_RNA) where: Base-Base interactions energy: -441.977 where: short stacking energy: -176.981 Base-Backbone interact. energy: -0.011 local terms energy: -171.188223 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -50.340 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -568.172316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513502 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.141 local terms energy: -139.285472 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -565.468815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.468815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536136 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -156.149 Base-Backbone interact. energy: 0.528 local terms energy: -150.202143 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -46.979 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -541.464910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.464910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.719625 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -149.451 Base-Backbone interact. energy: 0.542 local terms energy: -137.676948 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -497.000890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.000890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.966251 (E_RNA) where: Base-Base interactions energy: -369.469 where: short stacking energy: -136.253 Base-Backbone interact. energy: -1.023 local terms energy: -128.475040 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -521.067889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.067889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.552534 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.164 local terms energy: -134.116520 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -484.189617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.189617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.064743 (E_RNA) where: Base-Base interactions energy: -365.147 where: short stacking energy: -133.623 Base-Backbone interact. energy: -0.272 local terms energy: -119.890212 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -482.333585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.333585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.304292 (E_RNA) where: Base-Base interactions energy: -350.226 where: short stacking energy: -127.554 Base-Backbone interact. energy: 0.305 local terms energy: -133.383278 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -459.717970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.717970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.678361 (E_RNA) where: Base-Base interactions energy: -347.858 where: short stacking energy: -127.635 Base-Backbone interact. energy: -0.031 local terms energy: -128.789202 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 16.960 (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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -609.586612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.586612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.790869 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -170.668 Base-Backbone interact. energy: 0.095 local terms energy: -168.782842 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -598.353465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.668705 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.045 local terms energy: -159.969952 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -46.789 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -563.942607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284095 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.252 local terms energy: -151.104325 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -564.960127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251733 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.352 local terms energy: -145.005572 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -531.250137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.250137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.082767 (E_RNA) where: Base-Base interactions energy: -387.563 where: short stacking energy: -145.884 Base-Backbone interact. energy: -1.258 local terms energy: -145.261930 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -530.195173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392494 (E_RNA) where: Base-Base interactions energy: -393.322 where: short stacking energy: -146.994 Base-Backbone interact. energy: 1.195 local terms energy: -138.265735 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -39.494 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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -526.762025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.762025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.832339 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -142.647 Base-Backbone interact. energy: 3.263 local terms energy: -146.546626 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -37.577 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: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -502.277216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.277216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.343298 (E_RNA) where: Base-Base interactions energy: -373.001 where: short stacking energy: -144.335 Base-Backbone interact. energy: 2.501 local terms energy: -135.842499 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 4.066 (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: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -516.094814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.094814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634803 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -139.658 Base-Backbone interact. energy: 0.033 local terms energy: -138.656338 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -37.077 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: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -460.591690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.591690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.796174 (E_RNA) where: Base-Base interactions energy: -343.256 where: short stacking energy: -131.661 Base-Backbone interact. energy: -0.156 local terms energy: -133.384269 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 16.204 (S_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: 97 Temperature: 0.900000 Total energy: -615.891792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.891792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.248350 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -176.654 Base-Backbone interact. energy: -0.000 local terms energy: -169.760285 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -604.205855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.205855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.515811 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.012 local terms energy: -162.590868 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -566.056908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200293 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.483 local terms energy: -150.198897 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -564.053724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.053724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418818 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.113 local terms energy: -158.178885 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -44.744 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -519.420324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.420324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.831773 (E_RNA) where: Base-Base interactions energy: -385.263 where: short stacking energy: -141.711 Base-Backbone interact. energy: 4.416 local terms energy: -139.984705 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 1.411 (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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -521.388843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.388843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.495693 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -142.947 Base-Backbone interact. energy: -0.811 local terms energy: -136.089014 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -522.642179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.642179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.911561 (E_RNA) where: Base-Base interactions energy: -395.335 where: short stacking energy: -149.284 Base-Backbone interact. energy: -1.350 local terms energy: -127.226637 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -527.598960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.598960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.588591 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.640 local terms energy: -136.860659 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -486.209242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.209242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.309944 (E_RNA) where: Base-Base interactions energy: -364.660 where: short stacking energy: -131.544 Base-Backbone interact. energy: 0.123 local terms energy: -124.772648 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -437.541156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.541156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.367974 (E_RNA) where: Base-Base interactions energy: -339.334 where: short stacking energy: -125.871 Base-Backbone interact. energy: 0.985 local terms energy: -121.018894 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 21.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -613.807174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.807174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.960670 (E_RNA) where: Base-Base interactions energy: -449.879 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.015 local terms energy: -164.065792 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.428 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: 98 Temperature: 0.950000 Total energy: -606.621425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.621425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.733746 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.044 local terms energy: -168.517512 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -49.347 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -581.360441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.360441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681466 (E_RNA) where: Base-Base interactions energy: -429.261 where: short stacking energy: -161.608 Base-Backbone interact. energy: 0.355 local terms energy: -152.776368 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -42.819 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -558.399349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.399349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.064991 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.348 local terms energy: -150.506011 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -542.662098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.662098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271976 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.546 local terms energy: -138.208900 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -39.530 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: 98 Temperature: 1.150000 Total energy: -524.912668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.912668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.256906 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -146.133 Base-Backbone interact. energy: 0.865 local terms energy: -146.252385 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -535.496256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.496256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.881207 (E_RNA) where: Base-Base interactions energy: -393.790 where: short stacking energy: -146.753 Base-Backbone interact. energy: -1.387 local terms energy: -145.704234 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -521.339504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.339504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.118736 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -135.566 Base-Backbone interact. energy: -1.602 local terms energy: -140.544380 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 4.779 (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: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -492.888533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.888533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.700318 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -141.141 Base-Backbone interact. energy: 2.172 local terms energy: -136.363609 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -436.669392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.669392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.060866 (E_RNA) where: Base-Base interactions energy: -329.034 where: short stacking energy: -125.440 Base-Backbone interact. energy: -0.675 local terms energy: -128.351647 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 21.391 (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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -605.429457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.429457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.702536 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.239 local terms energy: -169.343067 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -572.766520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.087213 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -157.863 Base-Backbone interact. energy: 0.558 local terms energy: -153.288312 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -43.279 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -603.561894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.561894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.809345 (E_RNA) where: Base-Base interactions energy: -442.132 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.000 local terms energy: -161.676930 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -549.920917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449649 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -144.509 Base-Backbone interact. energy: 1.353 local terms energy: -148.367012 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -555.777245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.041614 (E_RNA) where: Base-Base interactions energy: -420.004 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.436 local terms energy: -135.601650 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -530.877819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.877819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.506910 (E_RNA) where: Base-Base interactions energy: -385.832 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.369 local terms energy: -145.306564 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -524.475859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.475859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.075529 (E_RNA) where: Base-Base interactions energy: -392.051 where: short stacking energy: -146.049 Base-Backbone interact. energy: -1.911 local terms energy: -131.113543 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -41.425 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: 99 Temperature: 1.250000 Total energy: -503.808276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.808276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.996746 (E_RNA) where: Base-Base interactions energy: -369.461 where: short stacking energy: -133.374 Base-Backbone interact. energy: 0.378 local terms energy: -137.913061 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -493.972833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.972833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.023937 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -134.471 Base-Backbone interact. energy: -1.313 local terms energy: -134.296878 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -453.797565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.797565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.694783 (E_RNA) where: Base-Base interactions energy: -331.712 where: short stacking energy: -128.647 Base-Backbone interact. energy: -0.013 local terms energy: -145.857198 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 21.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -581.019176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.164392 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.086 local terms energy: -155.728429 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -599.488308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.707118 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -167.281 Base-Backbone interact. energy: 0.213 local terms energy: -166.919025 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -603.717181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.717181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982334 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.001 local terms energy: -156.879295 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -555.372413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.372413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.706206 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -155.797 Base-Backbone interact. energy: 0.870 local terms energy: -147.820304 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -542.871366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.871366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.593168 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.551 local terms energy: -141.874369 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -43.556 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: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -552.100831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.100831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.553861 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.322 local terms energy: -144.846208 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -543.184476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.335239 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -143.929 Base-Backbone interact. energy: -1.060 local terms energy: -145.532001 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -497.282214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.282214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.589336 (E_RNA) where: Base-Base interactions energy: -363.925 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.398 local terms energy: -136.266363 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -495.216138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.216138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.758828 (E_RNA) where: Base-Base interactions energy: -370.909 where: short stacking energy: -135.598 Base-Backbone interact. energy: -0.371 local terms energy: -124.478060 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -39.213 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -457.871889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.871889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574454 (E_RNA) where: Base-Base interactions energy: -355.301 where: short stacking energy: -134.708 Base-Backbone interact. energy: -0.137 local terms energy: -122.136675 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 19.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -585.317721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546163 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.225 local terms energy: -156.072784 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -601.606115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.636979 (E_RNA) where: Base-Base interactions energy: -443.881 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.000 local terms energy: -157.756093 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -596.754587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020765 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.416 local terms energy: -166.014775 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.298 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: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -553.512992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.789069 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -158.282 Base-Backbone interact. energy: 0.675 local terms energy: -146.502858 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -548.295280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524265 (E_RNA) where: Base-Base interactions energy: -405.277 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.137 local terms energy: -143.109696 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -544.398687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923826 (E_RNA) where: Base-Base interactions energy: -402.799 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.674 local terms energy: -141.450960 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -43.636 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -526.768405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.768405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.207102 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -146.351 Base-Backbone interact. energy: 2.891 local terms energy: -129.986689 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -510.225332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.225332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.915001 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -150.129 Base-Backbone interact. energy: 5.159 local terms energy: -132.563122 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -501.026572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.026572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.813351 (E_RNA) where: Base-Base interactions energy: -378.856 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.507 local terms energy: -126.449981 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -436.052717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.052717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.610564 (E_RNA) where: Base-Base interactions energy: -349.366 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.108 local terms energy: -107.136610 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 20.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -614.131724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.131724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.311469 (E_RNA) where: Base-Base interactions energy: -439.737 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.000 local terms energy: -174.574319 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -49.596 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -576.677540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746340 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -159.051 Base-Backbone interact. energy: 0.516 local terms energy: -154.042399 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -604.534951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.534951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.783874 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.000 local terms energy: -166.091082 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -557.121907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.121907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413001 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.152 local terms energy: -139.588135 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -550.883197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.883197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.344237 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.279 local terms energy: -143.631059 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -45.283 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -545.396217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.396217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.720253 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -151.335 Base-Backbone interact. energy: 0.248 local terms energy: -152.476740 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -518.445193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.445193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.889503 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -148.133 Base-Backbone interact. energy: 1.009 local terms energy: -132.508237 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -532.839886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.839886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.175245 (E_RNA) where: Base-Base interactions energy: -386.535 where: short stacking energy: -144.543 Base-Backbone interact. energy: -1.264 local terms energy: -145.376723 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -454.634120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.634120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.963809 (E_RNA) where: Base-Base interactions energy: -346.964 where: short stacking energy: -138.193 Base-Backbone interact. energy: 0.532 local terms energy: -129.531466 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 21.330 (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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -484.601082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.601082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.450298 (E_RNA) where: Base-Base interactions energy: -352.688 where: short stacking energy: -130.142 Base-Backbone interact. energy: 0.631 local terms energy: -138.393399 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 5.849 (S_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: 103 Temperature: 0.900000 Total energy: -616.777476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.777476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.838220 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.001 local terms energy: -178.371050 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -51.971 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -602.750882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.750882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875861 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.290 local terms energy: -162.902018 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -569.834213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.020706 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.233 local terms energy: -146.075587 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -556.565448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778975 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.699 local terms energy: -144.427107 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -561.126344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.460123 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -154.031 Base-Backbone interact. energy: 1.159 local terms energy: -145.678958 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -529.058878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.058878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.683673 (E_RNA) where: Base-Base interactions energy: -388.087 where: short stacking energy: -146.158 Base-Backbone interact. energy: -0.264 local terms energy: -141.332141 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -531.003823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.003823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.430676 (E_RNA) where: Base-Base interactions energy: -391.569 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.820 local terms energy: -139.040968 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -469.496456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.496456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.348321 (E_RNA) where: Base-Base interactions energy: -358.459 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.058 local terms energy: -130.831423 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 19.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -517.265268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.978205 (E_RNA) where: Base-Base interactions energy: -386.791 where: short stacking energy: -137.899 Base-Backbone interact. energy: 0.781 local terms energy: -131.967448 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -490.091999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.091999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.142686 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -138.593 Base-Backbone interact. energy: 3.717 local terms energy: -123.462347 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -615.147453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.147453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.269691 (E_RNA) where: Base-Base interactions energy: -442.111 where: short stacking energy: -167.845 Base-Backbone interact. energy: 0.941 local terms energy: -174.099324 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -609.413403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.413403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.654798 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.003 local terms energy: -165.823964 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -566.321682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.321682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711879 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -157.937 Base-Backbone interact. energy: 0.320 local terms energy: -143.046484 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -44.703 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: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -564.658327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.658327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.977239 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -157.338 Base-Backbone interact. energy: 1.381 local terms energy: -150.215494 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -555.194374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.194374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538219 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.409 local terms energy: -152.711676 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -43.020 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -523.069957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212523 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -142.873 Base-Backbone interact. energy: 0.660 local terms energy: -135.892871 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -40.912 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -523.298226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.298226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.565574 (E_RNA) where: Base-Base interactions energy: -392.719 where: short stacking energy: -142.843 Base-Backbone interact. energy: -0.524 local terms energy: -130.322552 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -40.152 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: 104 Temperature: 1.250000 Total energy: -463.779786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.779786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.289652 (E_RNA) where: Base-Base interactions energy: -361.431 where: short stacking energy: -145.497 Base-Backbone interact. energy: 0.910 local terms energy: -122.767807 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 19.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -503.498418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.509711 (E_RNA) where: Base-Base interactions energy: -374.047 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.111 local terms energy: -135.064707 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -480.891771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.891771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.837580 (E_RNA) where: Base-Base interactions energy: -355.689 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.643 local terms energy: -125.505402 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -609.773216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.773216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.052664 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.001 local terms energy: -165.298361 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.868 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -607.802692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.802692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.020073 (E_RNA) where: Base-Base interactions energy: -444.406 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.000 local terms energy: -163.613885 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.775 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: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -565.302108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.685341 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -152.119 Base-Backbone interact. energy: 0.331 local terms energy: -155.435386 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -578.130017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.130017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.240142 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.163 local terms energy: -157.843331 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -42.675 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -548.548344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.724817 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.438 local terms energy: -145.263758 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -538.654493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.654493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795593 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.302 local terms energy: -141.644745 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -39.225 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -524.405102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.405102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.898479 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -147.199 Base-Backbone interact. energy: 1.284 local terms energy: -128.862404 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -38.665 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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -506.253177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.253177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.038975 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.487 local terms energy: -116.356014 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -457.590843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.590843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.127619 (E_RNA) where: Base-Base interactions energy: -352.557 where: short stacking energy: -129.173 Base-Backbone interact. energy: -0.050 local terms energy: -124.521183 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 19.537 (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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -497.709547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.709547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.951253 (E_RNA) where: Base-Base interactions energy: -367.661 where: short stacking energy: -131.847 Base-Backbone interact. energy: -1.173 local terms energy: -130.117195 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -608.859782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.859782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.964823 (E_RNA) where: Base-Base interactions energy: -440.968 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.001 local terms energy: -167.995636 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -620.177486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.177486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.189759 (E_RNA) where: Base-Base interactions energy: -448.687 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.001 local terms energy: -171.501801 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -571.150614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.150614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524466 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.244 local terms energy: -155.354448 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -558.532585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943974 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.073 local terms energy: -138.741080 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -558.662171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.662171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.740023 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -157.823 Base-Backbone interact. energy: 0.793 local terms energy: -140.914070 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -523.170336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.324091 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -138.212 Base-Backbone interact. energy: -0.020 local terms energy: -146.655748 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -531.461997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.461997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.174738 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.867 local terms energy: -137.765449 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -42.330 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: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -517.519071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.519071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.334724 (E_RNA) where: Base-Base interactions energy: -378.640 where: short stacking energy: -139.930 Base-Backbone interact. energy: 0.029 local terms energy: -140.687799 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -488.494372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.494372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290619 (E_RNA) where: Base-Base interactions energy: -368.174 where: short stacking energy: -132.563 Base-Backbone interact. energy: 0.306 local terms energy: -122.422857 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -443.760439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.760439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.760332 (E_RNA) where: Base-Base interactions energy: -348.904 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.006 local terms energy: -118.850844 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 24.000 (S_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: 107 Temperature: 0.900000 Total energy: -607.377780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.377780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.610306 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.001 local terms energy: -166.105986 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.797 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: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -606.048429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.048429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520177 (E_RNA) where: Base-Base interactions energy: -440.035 where: short stacking energy: -175.021 Base-Backbone interact. energy: -0.007 local terms energy: -166.478549 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.731 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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -571.542397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.990786 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.242 local terms energy: -154.551692 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -566.282091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451387 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.140 local terms energy: -146.123080 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -582.874166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972262 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.065 local terms energy: -159.512852 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -42.681 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -534.946286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.946286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.841648 (E_RNA) where: Base-Base interactions energy: -389.652 where: short stacking energy: -142.865 Base-Backbone interact. energy: -1.338 local terms energy: -145.851770 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -522.073078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.073078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.218753 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -143.211 Base-Backbone interact. energy: 0.817 local terms energy: -143.540769 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -509.359452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.359452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.750717 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -143.933 Base-Backbone interact. energy: 0.012 local terms energy: -125.413472 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -507.371688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.371688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.395075 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -138.426 Base-Backbone interact. energy: 3.328 local terms energy: -140.510124 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -455.427633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.427633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.172994 (E_RNA) where: Base-Base interactions energy: -342.433 where: short stacking energy: -132.748 Base-Backbone interact. energy: 2.435 local terms energy: -136.175840 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 20.745 (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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -615.553703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.553703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.655293 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.000 local terms energy: -171.695168 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -52.004 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -603.759524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.759524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034130 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.240 local terms energy: -169.058160 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -574.518160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.518160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688442 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.234 local terms energy: -151.151562 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -576.727032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.727032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029936 (E_RNA) where: Base-Base interactions energy: -422.190 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.541 local terms energy: -154.299122 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -43.887 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: 108 Temperature: 1.100000 Total energy: -557.792944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.792944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207549 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.207 local terms energy: -144.429340 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -43.468 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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -523.455755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.455755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.402250 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -137.377 Base-Backbone interact. energy: 1.195 local terms energy: -134.468311 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -529.397953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.397953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.311888 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -147.806 Base-Backbone interact. energy: 0.702 local terms energy: -139.064389 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -513.261946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.261946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.043840 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -145.219 Base-Backbone interact. energy: -2.474 local terms energy: -133.654412 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -519.506137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.506137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.018497 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -152.588 Base-Backbone interact. energy: 0.719 local terms energy: -121.872089 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -452.245709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.245709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.768111 (E_RNA) where: Base-Base interactions energy: -358.900 where: short stacking energy: -139.063 Base-Backbone interact. energy: 0.207 local terms energy: -115.075338 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 21.522 (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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -610.445439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.445439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496433 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.000 local terms energy: -164.526447 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -602.944767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.534563 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.156 local terms energy: -156.425618 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -573.257272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542628 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -161.508 Base-Backbone interact. energy: 0.765 local terms energy: -153.686825 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -568.647307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.647307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969473 (E_RNA) where: Base-Base interactions energy: -417.096 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.403 local terms energy: -151.470428 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -557.347488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.347488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822675 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.035 local terms energy: -149.882463 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -45.872 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -535.426330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.426330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.059264 (E_RNA) where: Base-Base interactions energy: -397.053 where: short stacking energy: -152.316 Base-Backbone interact. energy: 2.772 local terms energy: -141.778265 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -41.087 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: 109 Temperature: 1.200000 Total energy: -509.866609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.866609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166306 (E_RNA) where: Base-Base interactions energy: -376.702 where: short stacking energy: -139.071 Base-Backbone interact. energy: 1.046 local terms energy: -136.510946 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 2.300 (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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -490.643564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.643564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.858433 (E_RNA) where: Base-Base interactions energy: -375.371 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.814 local terms energy: -115.673656 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -509.825285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.825285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.369609 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -141.501 Base-Backbone interact. energy: 0.100 local terms energy: -129.335473 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -429.383005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.383005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.163434 (E_RNA) where: Base-Base interactions energy: -321.672 where: short stacking energy: -115.132 Base-Backbone interact. energy: -0.140 local terms energy: -129.350704 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 21.780 (S_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: 110 Temperature: 0.900000 Total energy: -601.630380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.630380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.951995 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.002 local terms energy: -161.545581 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.948 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -596.471891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.471891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.800972 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -176.721 Base-Backbone interact. energy: -0.159 local terms energy: -155.068398 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -579.804183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.804183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878341 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.218 local terms energy: -153.009443 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -562.685324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.685324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880988 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.195 local terms energy: -142.758819 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -543.549237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.549237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.354762 (E_RNA) where: Base-Base interactions energy: -389.446 where: short stacking energy: -149.714 Base-Backbone interact. energy: 0.583 local terms energy: -156.491937 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 1.806 (S_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: 110 Temperature: 1.150000 Total energy: -560.412655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718023 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.256 local terms energy: -136.582396 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -525.350984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.350984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.547900 (E_RNA) where: Base-Base interactions energy: -389.380 where: short stacking energy: -139.727 Base-Backbone interact. energy: 1.200 local terms energy: -137.367496 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -520.298942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.298942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.503149 (E_RNA) where: Base-Base interactions energy: -386.256 where: short stacking energy: -135.628 Base-Backbone interact. energy: 4.902 local terms energy: -139.149056 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -39.089 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -515.163456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.163456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.754377 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -152.818 Base-Backbone interact. energy: 2.258 local terms energy: -127.568461 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -429.032277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.032277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.380266 (E_RNA) where: Base-Base interactions energy: -324.592 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.392 local terms energy: -121.396190 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 17.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -607.622808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.622808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884209 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.000 local terms energy: -168.058203 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -580.182479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994484 (E_RNA) where: Base-Base interactions energy: -414.957 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.831 local terms energy: -165.206520 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -600.610844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.824771 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.001 local terms energy: -161.279409 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -547.871313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.266887 (E_RNA) where: Base-Base interactions energy: -408.167 where: short stacking energy: -156.794 Base-Backbone interact. energy: 5.487 local terms energy: -145.586898 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -562.603457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.671700 (E_RNA) where: Base-Base interactions energy: -414.717 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.067 local terms energy: -147.887597 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -558.895299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.895299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441040 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -157.903 Base-Backbone interact. energy: -1.043 local terms energy: -145.383537 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -43.855 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -517.141424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.141424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.513609 (E_RNA) where: Base-Base interactions energy: -383.575 where: short stacking energy: -143.629 Base-Backbone interact. energy: 2.582 local terms energy: -136.520200 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -521.220350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.220350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.941122 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -144.584 Base-Backbone interact. energy: 2.241 local terms energy: -133.573464 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -505.953019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.710924 (E_RNA) where: Base-Base interactions energy: -376.727 where: short stacking energy: -139.101 Base-Backbone interact. energy: 3.081 local terms energy: -133.065342 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -427.314277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.314277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.272427 (E_RNA) where: Base-Base interactions energy: -337.695 where: short stacking energy: -124.326 Base-Backbone interact. energy: 1.525 local terms energy: -115.102912 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 23.958 (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: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -608.491385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.491385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573283 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.002 local terms energy: -166.884688 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.332 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: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -578.481070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140067 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -159.695 Base-Backbone interact. energy: 0.382 local terms energy: -157.244967 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -44.491 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -596.132341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411344 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.000 local terms energy: -162.198231 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -543.470945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.716921 (E_RNA) where: Base-Base interactions energy: -400.608 where: short stacking energy: -151.010 Base-Backbone interact. energy: -2.243 local terms energy: -141.866527 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -558.948425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.086313 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.013 local terms energy: -147.317505 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -46.788 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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -556.544860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.544860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.841628 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.307 local terms energy: -140.152181 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -539.949570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.572431 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -151.320 Base-Backbone interact. energy: 1.914 local terms energy: -144.456221 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -505.607449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.607449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.884986 (E_RNA) where: Base-Base interactions energy: -371.249 where: short stacking energy: -142.747 Base-Backbone interact. energy: 0.582 local terms energy: -136.217701 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -457.252226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.252226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.774514 (E_RNA) where: Base-Base interactions energy: -339.302 where: short stacking energy: -132.178 Base-Backbone interact. energy: -0.250 local terms energy: -143.222702 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -38.800 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -495.801987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.801987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.536676 (E_RNA) where: Base-Base interactions energy: -378.557 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.243 local terms energy: -117.737418 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -606.880770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.002349 (E_RNA) where: Base-Base interactions energy: -441.648 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.001 local terms energy: -165.352863 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -607.044138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407525 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.001 local terms energy: -171.645691 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -575.126275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.265660 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.143 local terms energy: -148.693121 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -566.432628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.432628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542493 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.737 local terms energy: -146.048663 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -40.893 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -572.064467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.064467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.336305 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.657 local terms energy: -147.449697 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.703 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -557.819740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.819740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967899 (E_RNA) where: Base-Base interactions energy: -406.998 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.215 local terms energy: -150.754951 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -40.232 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -531.760762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.760762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.835517 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.716 local terms energy: -142.414712 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -36.412 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: 113 Temperature: 1.250000 Total energy: -512.327755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.327755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.197124 (E_RNA) where: Base-Base interactions energy: -378.194 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.092 local terms energy: -135.911539 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -432.674876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.674876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.488137 (E_RNA) where: Base-Base interactions energy: -332.773 where: short stacking energy: -133.989 Base-Backbone interact. energy: -0.218 local terms energy: -116.496877 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 16.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -498.769172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.769172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.882781 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.718 local terms energy: -130.065609 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -602.629321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.629321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.641661 (E_RNA) where: Base-Base interactions energy: -443.877 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.045 local terms energy: -158.719537 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -612.315615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.315615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.672654 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -177.438 Base-Backbone interact. energy: -0.002 local terms energy: -170.219680 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -577.498213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.498213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576044 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -160.631 Base-Backbone interact. energy: 1.322 local terms energy: -154.739499 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -551.152893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.152893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.078536 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -152.516 Base-Backbone interact. energy: 1.643 local terms energy: -150.334400 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -562.419101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.419101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558338 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.654 local terms energy: -151.821310 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.139 (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: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -560.514589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.514589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871056 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -156.511 Base-Backbone interact. energy: 1.461 local terms energy: -144.654541 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -531.177823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.177823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.889451 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -146.717 Base-Backbone interact. energy: -0.244 local terms energy: -139.067277 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -511.145398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.145398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.719932 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.631 local terms energy: -125.183340 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -40.329 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -500.380662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.380662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810694 (E_RNA) where: Base-Base interactions energy: -379.061 where: short stacking energy: -138.491 Base-Backbone interact. energy: 1.611 local terms energy: -123.359942 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -441.018652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.018652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.399597 (E_RNA) where: Base-Base interactions energy: -330.313 where: short stacking energy: -131.489 Base-Backbone interact. energy: -0.673 local terms energy: -129.413800 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 19.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -600.202186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.202186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.397458 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.004 local terms energy: -156.705108 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -600.018662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736710 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -176.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.202220 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.289 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -572.347996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.755732 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.205 local terms energy: -155.549696 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -44.859 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: 115 Temperature: 1.050000 Total energy: -569.742176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152466 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.282 local terms energy: -143.939783 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -535.554740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.083895 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -145.506 Base-Backbone interact. energy: 0.103 local terms energy: -145.039786 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -534.747718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.747718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608364 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -153.010 Base-Backbone interact. energy: 0.995 local terms energy: -127.195815 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -541.047103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.047103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.528898 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -151.166 Base-Backbone interact. energy: 0.045 local terms energy: -137.594060 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -522.949468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.949468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.474271 (E_RNA) where: Base-Base interactions energy: -395.093 where: short stacking energy: -147.967 Base-Backbone interact. energy: 3.861 local terms energy: -133.242652 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -39.886 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -513.844662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.844662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.167386 (E_RNA) where: Base-Base interactions energy: -375.730 where: short stacking energy: -140.494 Base-Backbone interact. energy: 1.687 local terms energy: -141.124969 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -433.492200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.492200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.743025 (E_RNA) where: Base-Base interactions energy: -335.306 where: short stacking energy: -130.102 Base-Backbone interact. energy: -0.207 local terms energy: -121.230564 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 23.251 (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: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -606.937509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.937509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.053069 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.000 local terms energy: -164.452138 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.620 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: 116 Temperature: 0.950000 Total energy: -598.787824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.787824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.136560 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.002 local terms energy: -159.504836 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.357 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -576.675353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019013 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.310 local terms energy: -148.159749 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -562.879343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.879343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.198342 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -159.562 Base-Backbone interact. energy: 0.728 local terms energy: -142.051562 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -542.124032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.124032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399666 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.138 local terms energy: -141.380941 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -530.410563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.410563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.300402 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -146.882 Base-Backbone interact. energy: 1.730 local terms energy: -144.704010 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.839 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -538.201089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.201089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.586016 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -148.099 Base-Backbone interact. energy: 2.159 local terms energy: -144.992967 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -505.314694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.314694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.555668 (E_RNA) where: Base-Base interactions energy: -385.157 where: short stacking energy: -142.269 Base-Backbone interact. energy: 1.060 local terms energy: -122.458350 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -443.206138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.206138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.476037 (E_RNA) where: Base-Base interactions energy: -339.546 where: short stacking energy: -134.733 Base-Backbone interact. energy: -0.006 local terms energy: -123.924347 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 20.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -488.877496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.877496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.325387 (E_RNA) where: Base-Base interactions energy: -350.115 where: short stacking energy: -131.953 Base-Backbone interact. energy: -1.470 local terms energy: -137.740820 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -608.543998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.543998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.549126 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -174.344 Base-Backbone interact. energy: -0.609 local terms energy: -167.161578 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -604.892344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.892344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.135201 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.239 local terms energy: -160.554133 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -595.591058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770755 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.017 local terms energy: -154.870871 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -564.264771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469190 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.489 local terms energy: -139.929083 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -43.233 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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -535.819686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.819686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.082561 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.482 local terms energy: -139.192923 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -547.872793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.872793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.352910 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.074 local terms energy: -144.164832 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -513.314159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.314159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.740068 (E_RNA) where: Base-Base interactions energy: -378.649 where: short stacking energy: -141.644 Base-Backbone interact. energy: 2.551 local terms energy: -137.827312 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -450.408856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.408856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.478264 (E_RNA) where: Base-Base interactions energy: -342.572 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.730 local terms energy: -125.176661 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 18.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -497.898149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.898149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.375444 (E_RNA) where: Base-Base interactions energy: -365.295 where: short stacking energy: -133.249 Base-Backbone interact. energy: 0.120 local terms energy: -135.200896 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -478.065148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.065148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.827599 (E_RNA) where: Base-Base interactions energy: -366.111 where: short stacking energy: -131.801 Base-Backbone interact. energy: 2.802 local terms energy: -115.518428 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -609.875351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.935510 (E_RNA) where: Base-Base interactions energy: -446.385 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.000 local terms energy: -163.550743 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -611.742730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.742730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.878647 (E_RNA) where: Base-Base interactions energy: -449.728 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.000 local terms energy: -162.150719 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -571.036672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314985 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.491 local terms energy: -150.450952 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -585.129244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602084 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.132 local terms energy: -159.460540 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -541.820687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.820687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.267373 (E_RNA) where: Base-Base interactions energy: -404.117 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.064 local terms energy: -138.738371 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -534.262383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.262383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.603970 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -147.732 Base-Backbone interact. energy: 2.718 local terms energy: -145.299318 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -530.337162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.337162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.007656 (E_RNA) where: Base-Base interactions energy: -397.760 where: short stacking energy: -145.561 Base-Backbone interact. energy: 2.559 local terms energy: -137.094454 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -460.418030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.418030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.023129 (E_RNA) where: Base-Base interactions energy: -348.338 where: short stacking energy: -134.818 Base-Backbone interact. energy: -0.020 local terms energy: -129.665904 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 17.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -504.760751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.760751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.477326 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -150.755 Base-Backbone interact. energy: 0.972 local terms energy: -122.229376 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -481.553203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.553203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.916193 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -134.175 Base-Backbone interact. energy: 0.668 local terms energy: -122.579264 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -592.878622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.878622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.229209 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.001 local terms energy: -157.565354 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -605.812451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.006484 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.004 local terms energy: -163.226783 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -576.994004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.223702 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.407 local terms energy: -143.747166 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -586.481323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.481323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.557703 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.007 local terms energy: -152.188859 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -555.732295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.732295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.174865 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.125 local terms energy: -138.160903 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -550.752958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.038693 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.852 local terms energy: -146.350626 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -519.661869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.661869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.921809 (E_RNA) where: Base-Base interactions energy: -386.504 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.799 local terms energy: -132.618665 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -502.118907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.118907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.711319 (E_RNA) where: Base-Base interactions energy: -376.752 where: short stacking energy: -141.895 Base-Backbone interact. energy: 0.011 local terms energy: -125.970009 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -467.905412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.905412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.059662 (E_RNA) where: Base-Base interactions energy: -356.949 where: short stacking energy: -148.172 Base-Backbone interact. energy: 2.684 local terms energy: -133.795059 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 20.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -507.058313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.058313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.408346 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -137.221 Base-Backbone interact. energy: 2.600 local terms energy: -134.415340 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -607.572031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.572031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.724097 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.004 local terms energy: -170.821455 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -50.082 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -605.292850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.292850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440078 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.001 local terms energy: -167.958993 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -602.400153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.400153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490011 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.002 local terms energy: -159.751576 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.911 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -565.588488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993736 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.424 local terms energy: -146.767035 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -537.102553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.102553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.872668 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -155.687 Base-Backbone interact. energy: 0.135 local terms energy: -145.432391 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -548.130236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.385169 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.014 local terms energy: -138.479573 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -526.015602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.015602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.545008 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -145.866 Base-Backbone interact. energy: 1.314 local terms energy: -132.675452 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -511.740263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.740263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.113075 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.738 local terms energy: -124.525952 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -501.442247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.442247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706636 (E_RNA) where: Base-Base interactions energy: -368.675 where: short stacking energy: -136.735 Base-Backbone interact. energy: 0.006 local terms energy: -134.037700 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -444.319628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.319628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.324582 (E_RNA) where: Base-Base interactions energy: -347.180 where: short stacking energy: -146.349 Base-Backbone interact. energy: 0.098 local terms energy: -118.242780 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 21.005 (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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -614.985819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.195190 (E_RNA) where: Base-Base interactions energy: -449.394 where: short stacking energy: -175.851 Base-Backbone interact. energy: -0.001 local terms energy: -165.799967 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -595.935608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.935608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.328889 (E_RNA) where: Base-Base interactions energy: -438.087 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.008 local terms energy: -158.234022 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -596.146520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.742962 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.002 local terms energy: -164.395239 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -47.919 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -572.160717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.219572 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.307 local terms energy: -148.065907 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -553.836652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790090 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.902 local terms energy: -155.645546 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -533.612985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.709501 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -146.337 Base-Backbone interact. energy: 0.191 local terms energy: -134.894031 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -37.542 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -558.951585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.293712 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.370 local terms energy: -142.405185 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -505.600468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.600468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.317308 (E_RNA) where: Base-Base interactions energy: -370.092 where: short stacking energy: -132.478 Base-Backbone interact. energy: -1.144 local terms energy: -136.081365 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -482.871091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.871091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.832869 (E_RNA) where: Base-Base interactions energy: -351.880 where: short stacking energy: -130.591 Base-Backbone interact. energy: 1.134 local terms energy: -134.087399 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -433.475287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.475287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.761373 (E_RNA) where: Base-Base interactions energy: -316.748 where: short stacking energy: -127.658 Base-Backbone interact. energy: -0.695 local terms energy: -134.317949 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 18.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -609.271431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.271431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.516006 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.002 local terms energy: -165.934830 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.925 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -604.432607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.760644 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.001 local terms energy: -169.531774 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.749 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -578.267490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.267490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.359290 (E_RNA) where: Base-Base interactions energy: -429.645 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.284 local terms energy: -150.676012 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -583.567049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.567049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051732 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.125 local terms energy: -144.460514 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -538.647447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.088294 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.439 local terms energy: -130.021878 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -543.193624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.193624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437622 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -151.995 Base-Backbone interact. energy: 1.346 local terms energy: -144.104491 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -546.382502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.382502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557347 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -158.436 Base-Backbone interact. energy: 3.796 local terms energy: -132.031758 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -41.926 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: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -528.445609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.445609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519234 (E_RNA) where: Base-Base interactions energy: -392.034 where: short stacking energy: -149.468 Base-Backbone interact. energy: 0.423 local terms energy: -139.907392 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -507.971335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.971335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.519623 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -134.391 Base-Backbone interact. energy: 3.104 local terms energy: -149.916345 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -426.100718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.100718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.701361 (E_RNA) where: Base-Base interactions energy: -325.728 where: short stacking energy: -126.260 Base-Backbone interact. energy: 1.140 local terms energy: -119.113252 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 17.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -609.566711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.566711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.589292 (E_RNA) where: Base-Base interactions energy: -443.703 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.042 local terms energy: -165.943714 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -601.463156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.463156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.521686 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.001 local terms energy: -157.839167 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -584.208082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.208082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994086 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.525 local terms energy: -163.448341 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -585.032213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.032213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.380065 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.002 local terms energy: -155.423997 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -539.374536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.374536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.908947 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -147.706 Base-Backbone interact. energy: -1.287 local terms energy: -138.235131 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -529.113061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.113061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.502242 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -145.400 Base-Backbone interact. energy: 1.315 local terms energy: -138.541539 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -542.292346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.292346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.855340 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.380 local terms energy: -147.479336 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -43.179 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -516.549588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.549588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.192149 (E_RNA) where: Base-Base interactions energy: -390.691 where: short stacking energy: -139.930 Base-Backbone interact. energy: 1.302 local terms energy: -131.802745 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -517.673731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.673731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.926854 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -142.199 Base-Backbone interact. energy: 1.080 local terms energy: -128.390524 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -427.198855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.198855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.264964 (E_RNA) where: Base-Base interactions energy: -330.306 where: short stacking energy: -132.899 Base-Backbone interact. energy: 4.182 local terms energy: -119.141714 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 18.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -607.728450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880851 (E_RNA) where: Base-Base interactions energy: -445.955 where: short stacking energy: -172.763 Base-Backbone interact. energy: -0.001 local terms energy: -162.701318 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -608.219115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.219115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598262 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.004 local terms energy: -173.375089 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.927 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -590.522431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767483 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.001 local terms energy: -156.069670 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.969 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -565.260303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702062 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.614 local terms energy: -151.300736 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -540.446351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.446351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155664 (E_RNA) where: Base-Base interactions energy: -388.705 where: short stacking energy: -140.746 Base-Backbone interact. energy: -1.667 local terms energy: -150.783527 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -539.835431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.835431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080494 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -146.514 Base-Backbone interact. energy: 0.266 local terms energy: -143.038751 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -39.920 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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -545.727595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.727595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.294205 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -143.810 Base-Backbone interact. energy: -0.120 local terms energy: -147.393409 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -517.307411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.307411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.230236 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -144.349 Base-Backbone interact. energy: 2.602 local terms energy: -130.317359 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -38.339 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: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -510.455561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.455561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.958976 (E_RNA) where: Base-Base interactions energy: -376.564 where: short stacking energy: -141.026 Base-Backbone interact. energy: 3.216 local terms energy: -137.611219 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -41.166 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -436.593426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.593426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.513096 (E_RNA) where: Base-Base interactions energy: -323.978 where: short stacking energy: -125.397 Base-Backbone interact. energy: -1.329 local terms energy: -127.205801 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 15.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -610.922187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.922187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.229609 (E_RNA) where: Base-Base interactions energy: -452.855 where: short stacking energy: -177.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.806875 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -611.192159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.192159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.493086 (E_RNA) where: Base-Base interactions energy: -449.839 where: short stacking energy: -176.601 Base-Backbone interact. energy: -0.004 local terms energy: -161.651003 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.773 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -594.516996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.300774 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.634 local terms energy: -166.659456 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -566.625694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.625694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.799790 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.750 local terms energy: -148.301230 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -44.948 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -547.847259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.838760 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -154.310 Base-Backbone interact. energy: 1.025 local terms energy: -144.455400 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -547.133795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.133795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.638313 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.202 local terms energy: -143.202245 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -532.750227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.750227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.373434 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -150.448 Base-Backbone interact. energy: 2.659 local terms energy: -141.205950 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -513.997378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.997378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.682409 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -138.280 Base-Backbone interact. energy: 2.019 local terms energy: -140.714407 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -515.105185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.105185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.350301 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -143.880 Base-Backbone interact. energy: -1.050 local terms energy: -122.196783 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -433.689245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.689245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.607902 (E_RNA) where: Base-Base interactions energy: -322.864 where: short stacking energy: -120.077 Base-Backbone interact. energy: 0.284 local terms energy: -128.028029 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 16.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -605.252142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.252142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.386759 (E_RNA) where: Base-Base interactions energy: -442.336 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.003 local terms energy: -163.047680 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -48.264 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -603.609301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055822 (E_RNA) where: Base-Base interactions energy: -443.446 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.156 local terms energy: -161.450569 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -601.679065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.749353 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.002 local terms energy: -161.106223 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -567.063305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.693950 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.274 local terms energy: -147.483644 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -560.225362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.225362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538441 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.305 local terms energy: -148.754958 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -529.987797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.987797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.995434 (E_RNA) where: Base-Base interactions energy: -394.885 where: short stacking energy: -151.719 Base-Backbone interact. energy: 1.749 local terms energy: -137.872650 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 1.008 (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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -525.812489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.812489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.086651 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.161 local terms energy: -135.114950 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -38.656 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -500.847023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.847023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.154364 (E_RNA) where: Base-Base interactions energy: -377.927 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.487 local terms energy: -123.740523 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -488.581841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.581841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.759842 (E_RNA) where: Base-Base interactions energy: -357.504 where: short stacking energy: -135.716 Base-Backbone interact. energy: -0.436 local terms energy: -133.820228 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 3.178 (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: 126 Temperature: 1.350000 Total energy: -441.659311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.659311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.050132 (E_RNA) where: Base-Base interactions energy: -332.738 where: short stacking energy: -118.015 Base-Backbone interact. energy: 0.010 local terms energy: -123.321262 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 14.391 (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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.274116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.274116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.671084 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.486 local terms energy: -165.114476 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -47.082 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -600.838722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.038119 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.000 local terms energy: -161.664599 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -606.456326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.456326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.731998 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -175.759 Base-Backbone interact. energy: -0.000 local terms energy: -160.982295 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -568.446862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588850 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.309 local terms energy: -153.225914 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -560.353203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.353203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461347 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.304 local terms energy: -147.899335 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -42.381 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: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -537.077998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.077998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.085181 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -140.753 Base-Backbone interact. energy: 2.774 local terms energy: -156.068555 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -532.267716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.267716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.468410 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -141.328 Base-Backbone interact. energy: -0.225 local terms energy: -147.350779 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -40.148 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: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -508.114895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.114895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.580070 (E_RNA) where: Base-Base interactions energy: -380.804 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.625 local terms energy: -131.151543 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -40.207 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -485.938056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.924016 (E_RNA) where: Base-Base interactions energy: -347.084 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.786 local terms energy: -142.053666 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -429.498920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.498920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.285025 (E_RNA) where: Base-Base interactions energy: -335.778 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.574 local terms energy: -108.933116 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 15.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -602.008529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368299 (E_RNA) where: Base-Base interactions energy: -443.039 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.157 local terms energy: -159.171962 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -600.539496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.821064 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.000 local terms energy: -163.711720 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -575.734683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.734683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055635 (E_RNA) where: Base-Base interactions energy: -422.721 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.793 local terms energy: -152.541628 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -584.636055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907477 (E_RNA) where: Base-Base interactions energy: -429.040 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.001 local terms energy: -155.867022 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -526.747868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.747868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.435682 (E_RNA) where: Base-Base interactions energy: -388.112 where: short stacking energy: -144.650 Base-Backbone interact. energy: -0.961 local terms energy: -138.363056 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -41.415 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -565.176340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544511 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.097 local terms energy: -150.184893 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -44.258 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -501.632019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.632019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.414984 (E_RNA) where: Base-Base interactions energy: -374.663 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.272 local terms energy: -128.479988 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 1.783 (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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -526.799942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.799942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.249786 (E_RNA) where: Base-Base interactions energy: -384.788 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.602 local terms energy: -141.860724 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -475.435127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.435127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.658830 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -131.020 Base-Backbone interact. energy: 3.816 local terms energy: -119.187808 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -409.915425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.915425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.772205 (E_RNA) where: Base-Base interactions energy: -305.568 where: short stacking energy: -116.910 Base-Backbone interact. energy: -1.083 local terms energy: -123.120949 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 19.857 (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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -606.021549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165874 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.001 local terms energy: -168.390102 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -48.606 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: 129 Temperature: 0.950000 Total energy: -597.886480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302305 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.630363 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -570.342354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764250 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.403 local terms energy: -145.356451 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -586.724256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080934 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.000 local terms energy: -158.096224 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -47.019 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -542.759439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.759439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742743 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -156.243 Base-Backbone interact. energy: 1.694 local terms energy: -144.850740 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.983 (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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -565.312758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.312758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165640 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.051 local terms energy: -148.286692 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -529.306270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.306270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.660294 (E_RNA) where: Base-Base interactions energy: -401.730 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.096 local terms energy: -128.753359 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -519.749884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.749884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.726321 (E_RNA) where: Base-Base interactions energy: -397.699 where: short stacking energy: -148.281 Base-Backbone interact. energy: -0.056 local terms energy: -122.971101 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -496.442656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.442656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.460302 (E_RNA) where: Base-Base interactions energy: -361.540 where: short stacking energy: -129.146 Base-Backbone interact. energy: -0.752 local terms energy: -137.319070 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -406.158673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.158673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.722379 (E_RNA) where: Base-Base interactions energy: -307.746 where: short stacking energy: -113.890 Base-Backbone interact. energy: -1.232 local terms energy: -118.745091 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 21.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -608.666904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.005073 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.000 local terms energy: -169.944608 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -52.063 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: 130 Temperature: 0.950000 Total energy: -610.766141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.840045 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -175.352 Base-Backbone interact. energy: 0.596 local terms energy: -164.563886 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -600.944965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.287826 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.213 local terms energy: -161.440621 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -572.785499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.955008 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.303 local terms energy: -153.869584 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -46.942 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -583.353122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535134 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.579 local terms energy: -154.928081 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -532.876366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.876366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.455474 (E_RNA) where: Base-Base interactions energy: -389.930 where: short stacking energy: -151.028 Base-Backbone interact. energy: 0.144 local terms energy: -144.669874 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -523.117084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.117084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.735166 (E_RNA) where: Base-Base interactions energy: -390.110 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.847 local terms energy: -132.778338 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -516.547329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.547329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.225732 (E_RNA) where: Base-Base interactions energy: -380.526 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.663 local terms energy: -136.670718 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.678 (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: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -490.347166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.347166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.060502 (E_RNA) where: Base-Base interactions energy: -365.915 where: short stacking energy: -136.725 Base-Backbone interact. energy: -0.544 local terms energy: -129.679400 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 4.713 (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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -417.017248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.017248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.076369 (E_RNA) where: Base-Base interactions energy: -317.111 where: short stacking energy: -127.967 Base-Backbone interact. energy: 1.382 local terms energy: -120.346977 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 19.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -612.296653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.296653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331412 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.000 local terms energy: -165.919444 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -604.940504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.940504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.327944 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.004 local terms energy: -170.232053 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -603.251445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.521153 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.002 local terms energy: -166.415676 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -584.407540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630547 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.243 local terms energy: -156.533317 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -560.306806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.306806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899823 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.252 local terms energy: -156.288928 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -44.352 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -536.526945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.901151 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -146.987 Base-Backbone interact. energy: 3.255 local terms energy: -143.964920 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -524.505685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.505685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.026387 (E_RNA) where: Base-Base interactions energy: -380.312 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.074 local terms energy: -145.082533 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -494.041797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.041797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.141717 (E_RNA) where: Base-Base interactions energy: -370.331 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.016 local terms energy: -130.176593 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -506.284163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.284163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.597840 (E_RNA) where: Base-Base interactions energy: -372.016 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.768 local terms energy: -137.173562 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -400.195259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.195259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.634629 (E_RNA) where: Base-Base interactions energy: -295.031 where: short stacking energy: -106.905 Base-Backbone interact. energy: 0.794 local terms energy: -124.397644 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 18.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -604.953131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.953131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095157 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.011 local terms energy: -160.371771 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -599.996174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.333291 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.003 local terms energy: -162.353431 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -600.085781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.085781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217298 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.001 local terms energy: -162.480134 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -583.853114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155687 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.001 local terms energy: -159.429566 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -570.040621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.040621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421990 (E_RNA) where: Base-Base interactions energy: -421.204 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.288 local terms energy: -148.930200 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -548.231246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.231246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955283 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -150.437 Base-Backbone interact. energy: -2.201 local terms energy: -141.869945 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -513.194703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.194703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.159341 (E_RNA) where: Base-Base interactions energy: -383.759 where: short stacking energy: -141.335 Base-Backbone interact. energy: 0.367 local terms energy: -137.705695 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -513.253188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.253188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.356403 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -149.781 Base-Backbone interact. energy: 0.016 local terms energy: -135.537269 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.698 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -507.317509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.317509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.176630 (E_RNA) where: Base-Base interactions energy: -369.003 where: short stacking energy: -133.523 Base-Backbone interact. energy: 1.366 local terms energy: -142.604357 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -409.497253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.497253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.064934 (E_RNA) where: Base-Base interactions energy: -307.529 where: short stacking energy: -110.940 Base-Backbone interact. energy: -1.291 local terms energy: -116.245294 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 15.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -601.897704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.054838 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.000 local terms energy: -165.057425 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -611.436764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.436764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.554438 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.289 local terms energy: -172.157516 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -602.301858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649217 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.001 local terms energy: -172.633964 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -580.245060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.245060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.331012 (E_RNA) where: Base-Base interactions energy: -420.621 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.510 local terms energy: -159.200720 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -580.531504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.659248 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.009 local terms energy: -153.546001 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -532.502521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.502521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.248512 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -149.031 Base-Backbone interact. energy: 1.858 local terms energy: -135.255910 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -515.892457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.892457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.322779 (E_RNA) where: Base-Base interactions energy: -380.674 where: short stacking energy: -139.379 Base-Backbone interact. energy: 0.208 local terms energy: -137.524291 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -536.382864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.856192 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -153.659 Base-Backbone interact. energy: 1.001 local terms energy: -142.621006 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -492.652657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.652657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.951098 (E_RNA) where: Base-Base interactions energy: -357.529 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.490 local terms energy: -135.932183 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -411.874343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.874343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.995161 (E_RNA) where: Base-Base interactions energy: -306.706 where: short stacking energy: -114.183 Base-Backbone interact. energy: 1.286 local terms energy: -126.575352 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 20.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -611.796513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.796513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.902415 (E_RNA) where: Base-Base interactions energy: -452.885 where: short stacking energy: -177.893 Base-Backbone interact. energy: -0.002 local terms energy: -159.196931 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -593.913342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.913342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.155641 (E_RNA) where: Base-Base interactions energy: -437.790 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.004 local terms energy: -156.362107 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -593.435918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.794647 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.415 local terms energy: -166.366962 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -567.662987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.875234 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.678 local terms energy: -146.986470 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -588.196834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.196834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471511 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.239 local terms energy: -147.621172 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -539.331974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.331974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.105426 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -146.706 Base-Backbone interact. energy: 2.051 local terms energy: -140.329352 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -505.497711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.497711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.579136 (E_RNA) where: Base-Base interactions energy: -372.619 where: short stacking energy: -135.754 Base-Backbone interact. energy: 2.260 local terms energy: -136.221041 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -509.582723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.582723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.956681 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.053 local terms energy: -125.137853 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -480.231543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.231543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.989850 (E_RNA) where: Base-Base interactions energy: -357.500 where: short stacking energy: -131.622 Base-Backbone interact. energy: 4.092 local terms energy: -131.398655 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -422.241441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.241441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.195130 (E_RNA) where: Base-Base interactions energy: -345.712 where: short stacking energy: -129.766 Base-Backbone interact. energy: 1.152 local terms energy: -99.635489 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 21.954 (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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -608.625983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.625983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.956082 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.122 local terms energy: -167.477978 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -52.136 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -598.192176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812011 (E_RNA) where: Base-Base interactions energy: -438.634 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.005 local terms energy: -160.172342 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -598.104343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199688 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -175.103 Base-Backbone interact. energy: -0.005 local terms energy: -149.641407 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -51.522 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -594.706541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.706541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879856 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.001 local terms energy: -154.944330 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.903 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: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -554.479214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.479214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.151036 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -150.080 Base-Backbone interact. energy: 0.381 local terms energy: -150.644510 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -515.566890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.566890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.258168 (E_RNA) where: Base-Base interactions energy: -380.189 where: short stacking energy: -141.787 Base-Backbone interact. energy: 8.730 local terms energy: -147.798982 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -534.899929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.899929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.657621 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.765 local terms energy: -136.032223 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -497.596262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.596262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.755839 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.088 local terms energy: -133.234270 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -500.006567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.006567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.369998 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -135.836 Base-Backbone interact. energy: 8.018 local terms energy: -124.267798 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -429.400528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.400528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.620580 (E_RNA) where: Base-Base interactions energy: -327.789 where: short stacking energy: -118.797 Base-Backbone interact. energy: 0.770 local terms energy: -120.601705 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 18.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -610.542013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.542013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.714426 (E_RNA) where: Base-Base interactions energy: -442.275 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.003 local terms energy: -168.436541 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -600.039879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231608 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.049 local terms energy: -159.198393 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -596.372987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581671 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.000 local terms energy: -158.716540 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -581.833862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.833862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427169 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.007 local terms energy: -154.635052 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -48.833 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -562.498786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.498786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877171 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.231 local terms energy: -150.026447 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.359 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -533.152292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.152292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.757637 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -143.808 Base-Backbone interact. energy: 0.471 local terms energy: -136.867807 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -499.738972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.738972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.466445 (E_RNA) where: Base-Base interactions energy: -375.658 where: short stacking energy: -135.265 Base-Backbone interact. energy: 8.450 local terms energy: -133.258685 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -511.268419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.268419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.836773 (E_RNA) where: Base-Base interactions energy: -381.400 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.033 local terms energy: -130.403298 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -499.122947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.122947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.738852 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.322 local terms energy: -129.149767 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -426.440284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.440284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.614087 (E_RNA) where: Base-Base interactions energy: -327.382 where: short stacking energy: -121.550 Base-Backbone interact. energy: -0.780 local terms energy: -117.451831 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 19.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -615.890182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.890182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.147341 (E_RNA) where: Base-Base interactions energy: -448.404 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.000 local terms energy: -168.566524 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -601.482538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.707647 (E_RNA) where: Base-Base interactions energy: -442.898 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.000 local terms energy: -158.809685 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -592.420995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.420995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656412 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.043 local terms energy: -160.120650 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -591.535083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666991 (E_RNA) where: Base-Base interactions energy: -442.750 where: short stacking energy: -170.872 Base-Backbone interact. energy: 2.382 local terms energy: -151.299451 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.756 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: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -573.454702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.454702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.873835 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.448 local terms energy: -159.061862 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -528.559692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.559692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.261747 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.819 local terms energy: -131.882639 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -40.887 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: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -510.601879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.601879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.047854 (E_RNA) where: Base-Base interactions energy: -384.403 where: short stacking energy: -136.764 Base-Backbone interact. energy: 0.062 local terms energy: -127.706290 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -511.029948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.029948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.688327 (E_RNA) where: Base-Base interactions energy: -378.910 where: short stacking energy: -148.240 Base-Backbone interact. energy: 1.691 local terms energy: -137.469222 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -508.824689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.824689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.566102 (E_RNA) where: Base-Base interactions energy: -392.017 where: short stacking energy: -150.564 Base-Backbone interact. energy: 3.059 local terms energy: -120.607660 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -427.751869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.751869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.662654 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -126.156 Base-Backbone interact. energy: -1.421 local terms energy: -118.636972 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 13.911 (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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -609.873557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.873557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.281926 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.001 local terms energy: -168.870344 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -599.918818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.226191 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.156 local terms energy: -161.775577 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -592.504531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646826 (E_RNA) where: Base-Base interactions energy: -435.732 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.007 local terms energy: -156.907506 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -581.318528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614905 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.009 local terms energy: -143.943364 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -534.506365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.506365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.038685 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -146.172 Base-Backbone interact. energy: 5.325 local terms energy: -141.341107 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -566.556012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.556012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791911 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.371 local terms energy: -147.059903 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -44.727 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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -502.946153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.946153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.936697 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.575 local terms energy: -134.690677 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -502.306948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.306948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857387 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -139.405 Base-Backbone interact. energy: 4.510 local terms energy: -126.074512 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -498.863298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.863298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.206660 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -129.700 Base-Backbone interact. energy: 5.547 local terms energy: -125.698609 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.952 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -444.850470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.850470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.615595 (E_RNA) where: Base-Base interactions energy: -336.231 where: short stacking energy: -132.621 Base-Backbone interact. energy: 1.136 local terms energy: -122.521251 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 12.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -614.750385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.750385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.392890 (E_RNA) where: Base-Base interactions energy: -450.805 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.003 local terms energy: -164.638918 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -606.631784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.631784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.716919 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.001 local terms energy: -167.572386 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.320 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: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -590.316413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.759367 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.006 local terms energy: -166.971297 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -596.992513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403986 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.001 local terms energy: -163.012293 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -539.593848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.593848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.281087 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.347 local terms energy: -135.007222 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -546.252227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.252227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.530292 (E_RNA) where: Base-Base interactions energy: -407.865 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.396 local terms energy: -138.679684 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -503.229287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.229287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.163729 (E_RNA) where: Base-Base interactions energy: -371.492 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.147 local terms energy: -134.524445 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -504.957647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.957647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.276029 (E_RNA) where: Base-Base interactions energy: -375.970 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.792 local terms energy: -129.514493 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.318 (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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -486.669650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.669650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.875587 (E_RNA) where: Base-Base interactions energy: -354.986 where: short stacking energy: -134.423 Base-Backbone interact. energy: 0.973 local terms energy: -136.862811 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. 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: -446.879497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.879497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.288093 (E_RNA) where: Base-Base interactions energy: -346.212 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.457 local terms energy: -120.618685 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 20.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -609.436933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.436933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.604729 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.006 local terms energy: -170.667234 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -607.128480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.128480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.217386 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.000 local terms energy: -166.814959 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -51.192 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -591.458646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.458646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.091097 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.002 local terms energy: -155.513981 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -587.291938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364064 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.002 local terms energy: -159.266077 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.364 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: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -553.819733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123460 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.590 local terms energy: -139.158859 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -523.646890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.646890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.966977 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -139.699 Base-Backbone interact. energy: -0.430 local terms energy: -129.780117 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -535.637414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.637414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.053779 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -151.994 Base-Backbone interact. energy: 1.477 local terms energy: -135.701568 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -502.372016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.372016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.214708 (E_RNA) where: Base-Base interactions energy: -381.351 where: short stacking energy: -140.568 Base-Backbone interact. energy: 0.545 local terms energy: -122.408210 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -502.522817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.522817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.096469 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -138.114 Base-Backbone interact. energy: 4.400 local terms energy: -132.577809 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -455.716020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.716020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.733018 (E_RNA) where: Base-Base interactions energy: -329.494 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.914 local terms energy: -141.324340 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 16.017 (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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -617.036996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.036996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.101958 (E_RNA) where: Base-Base interactions energy: -450.087 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.000 local terms energy: -167.041095 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.065 (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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -611.073683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.073683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.163694 (E_RNA) where: Base-Base interactions energy: -446.757 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.004 local terms energy: -164.402979 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.905 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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -595.636562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126762 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.001 local terms energy: -161.804126 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -571.848575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.848575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.074869 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -153.884 Base-Backbone interact. energy: 0.351 local terms energy: -149.159213 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -45.534 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -570.747588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944001 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.000 local terms energy: -150.323519 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -536.907836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.907836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070420 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -139.987 Base-Backbone interact. energy: 4.663 local terms energy: -145.343469 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -522.773577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.773577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.575092 (E_RNA) where: Base-Base interactions energy: -383.674 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.874 local terms energy: -139.026558 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -507.312095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.312095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.899499 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -149.633 Base-Backbone interact. energy: 2.111 local terms energy: -120.204292 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -506.944046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.944046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.865830 (E_RNA) where: Base-Base interactions energy: -391.143 where: short stacking energy: -142.935 Base-Backbone interact. energy: 0.086 local terms energy: -119.178940 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -444.202478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.202478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.297740 (E_RNA) where: Base-Base interactions energy: -340.360 where: short stacking energy: -133.652 Base-Backbone interact. energy: -1.864 local terms energy: -120.074453 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 18.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.871353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.871353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.048250 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.000 local terms energy: -163.385067 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -608.310199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.310199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.318225 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.001 local terms energy: -163.447201 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -47.843 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: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -579.470903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.470903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.892506 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.304 local terms energy: -155.476523 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -591.873409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.873409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207779 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.005 local terms energy: -148.855069 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -583.634910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.634910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781661 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.002 local terms energy: -148.138382 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.304 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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -534.647747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.647747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.428775 (E_RNA) where: Base-Base interactions energy: -396.906 where: short stacking energy: -147.882 Base-Backbone interact. energy: 0.489 local terms energy: -139.011801 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -528.063195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.063195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.614851 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -149.153 Base-Backbone interact. energy: -1.029 local terms energy: -130.626093 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -37.509 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: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -513.688234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.688234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.645272 (E_RNA) where: Base-Base interactions energy: -382.725 where: short stacking energy: -142.229 Base-Backbone interact. energy: 0.141 local terms energy: -132.060636 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -39.677 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: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -516.070336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.070336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.724918 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -144.106 Base-Backbone interact. energy: 3.894 local terms energy: -136.232661 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -432.215568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.215568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.115867 (E_RNA) where: Base-Base interactions energy: -325.982 where: short stacking energy: -124.286 Base-Backbone interact. energy: 0.751 local terms energy: -121.885366 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 14.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -608.824310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.859840 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.001 local terms energy: -165.987070 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -581.530957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.138975 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.380 local terms energy: -154.378458 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.247 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -597.026901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.026901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.218695 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -166.472631 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -581.574155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.574155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.853174 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.008 local terms energy: -148.848152 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.228 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -582.112706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.112706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356407 (E_RNA) where: Base-Base interactions energy: -422.184 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.002 local terms energy: -160.718126 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -523.063855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.063855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.446746 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.149 local terms energy: -131.630209 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -520.528979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.528979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.260525 (E_RNA) where: Base-Base interactions energy: -394.880 where: short stacking energy: -143.280 Base-Backbone interact. energy: 1.618 local terms energy: -127.997803 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -500.913879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.913879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.087589 (E_RNA) where: Base-Base interactions energy: -368.830 where: short stacking energy: -132.990 Base-Backbone interact. energy: 1.604 local terms energy: -136.698595 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -488.761047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.761047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.659259 (E_RNA) where: Base-Base interactions energy: -361.690 where: short stacking energy: -130.573 Base-Backbone interact. energy: 0.574 local terms energy: -128.543283 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. 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: -441.245282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.245282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.228585 (E_RNA) where: Base-Base interactions energy: -335.066 where: short stacking energy: -125.089 Base-Backbone interact. energy: -0.853 local terms energy: -120.309440 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 14.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -610.614870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.614870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658180 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -170.721 Base-Backbone interact. energy: 0.399 local terms energy: -164.790824 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -582.694517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.694517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.974395 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.252 local terms energy: -158.396288 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -588.678617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.678617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764458 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.042 local terms energy: -159.728924 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -48.334 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -589.479782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605431 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.042 local terms energy: -148.193732 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -51.160 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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -533.453918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.453918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.552101 (E_RNA) where: Base-Base interactions energy: -392.774 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.863 local terms energy: -139.915514 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -39.959 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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -586.566636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849015 (E_RNA) where: Base-Base interactions energy: -419.659 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.001 local terms energy: -167.189020 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -529.839961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.839961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.320576 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -145.265 Base-Backbone interact. energy: 3.501 local terms energy: -136.342545 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -40.210 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: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -517.278705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.278705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.626719 (E_RNA) where: Base-Base interactions energy: -369.693 where: short stacking energy: -134.229 Base-Backbone interact. energy: 1.798 local terms energy: -150.731313 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -497.500166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.500166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.655939 (E_RNA) where: Base-Base interactions energy: -371.597 where: short stacking energy: -143.266 Base-Backbone interact. energy: 0.292 local terms energy: -127.350935 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -438.099880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.099880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.209790 (E_RNA) where: Base-Base interactions energy: -324.011 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.542 local terms energy: -130.656168 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 17.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -611.884480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.884480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.139623 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.001 local terms energy: -173.368238 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -598.545661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.545661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.691137 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.002 local terms energy: -162.442712 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -52.501 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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -577.690944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.128834 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.198 local terms energy: -160.388341 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -585.434458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.434458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698196 (E_RNA) where: Base-Base interactions energy: -427.866 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.001 local terms energy: -157.830854 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -543.369748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.369748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.663775 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -143.208 Base-Backbone interact. energy: -0.114 local terms energy: -145.962228 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -37.949 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: 145 Temperature: 1.150000 Total energy: -581.415107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.415107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.509440 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.164 local terms energy: -151.072303 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -46.845 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: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -525.960473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.960473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.177204 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.610 local terms energy: -129.281629 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -513.235062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.235062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397765 (E_RNA) where: Base-Base interactions energy: -385.322 where: short stacking energy: -142.593 Base-Backbone interact. energy: 0.562 local terms energy: -129.637475 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -496.623178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.623178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.394432 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -140.314 Base-Backbone interact. energy: 0.193 local terms energy: -116.379449 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -461.699118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.699118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.869994 (E_RNA) where: Base-Base interactions energy: -349.164 where: short stacking energy: -140.032 Base-Backbone interact. energy: -0.624 local terms energy: -128.081885 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 16.171 (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: 146 Temperature: 0.900000 Total energy: -605.416802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.416802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831779 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.002 local terms energy: -159.099454 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.915 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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -605.756756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.756756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.826890 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.580 local terms energy: -166.754063 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -567.278940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.278940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.290294 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.474 local terms energy: -143.459581 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -43.480 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -585.757036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.079752 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.000 local terms energy: -160.531280 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -578.411793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.411793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.612362 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.001 local terms energy: -145.911481 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -51.013 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -515.399428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.399428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988684 (E_RNA) where: Base-Base interactions energy: -374.913 where: short stacking energy: -138.147 Base-Backbone interact. energy: -1.030 local terms energy: -140.046063 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -39.462 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: 146 Temperature: 1.200000 Total energy: -530.236468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.236468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.791739 (E_RNA) where: Base-Base interactions energy: -391.675 where: short stacking energy: -139.677 Base-Backbone interact. energy: 3.347 local terms energy: -142.463748 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -507.508578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.445767 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.287 local terms energy: -130.018717 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -37.487 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -519.007767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.007767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484249 (E_RNA) where: Base-Base interactions energy: -387.193 where: short stacking energy: -138.948 Base-Backbone interact. energy: 1.372 local terms energy: -133.663663 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -445.845401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.845401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.002602 (E_RNA) where: Base-Base interactions energy: -354.067 where: short stacking energy: -130.394 Base-Backbone interact. energy: 1.923 local terms energy: -108.858736 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 15.157 (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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -611.052971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.052971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.247262 (E_RNA) where: Base-Base interactions energy: -443.573 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.001 local terms energy: -167.673438 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -588.330736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.330736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.639720 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.285 local terms energy: -152.753915 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -599.269381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.269381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.528598 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.003 local terms energy: -159.571168 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.305 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -587.198222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715850 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.001 local terms energy: -155.505841 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.473 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -578.948311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.948311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230868 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.001 local terms energy: -146.554024 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -48.724 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -534.409169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.195617 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -138.253 Base-Backbone interact. energy: 2.809 local terms energy: -142.256146 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -521.813099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.813099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.592710 (E_RNA) where: Base-Base interactions energy: -388.751 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.496 local terms energy: -133.345506 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -507.711609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.711609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.099198 (E_RNA) where: Base-Base interactions energy: -384.052 where: short stacking energy: -139.432 Base-Backbone interact. energy: 4.701 local terms energy: -128.748331 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -493.897164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.897164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.255258 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -137.124 Base-Backbone interact. energy: 0.318 local terms energy: -126.390889 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -445.993443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.993443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.139454 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.516 local terms energy: -117.461814 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 16.146 (S_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: 148 Temperature: 0.900000 Total energy: -591.117038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.117038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.316566 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.566 local terms energy: -159.749980 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -44.962 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: 148 Temperature: 0.950000 Total energy: -600.514950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.514950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972984 (E_RNA) where: Base-Base interactions energy: -435.618 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.004 local terms energy: -165.350881 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -598.466345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.466345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.693530 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.000 local terms energy: -158.226844 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -591.816049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.816049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985565 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.053 local terms energy: -159.610976 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -53.543 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -588.151494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.151494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.665497 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.002 local terms energy: -158.075911 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.938 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -536.995905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.995905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.139231 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -140.235 Base-Backbone interact. energy: 0.067 local terms energy: -150.050648 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -489.045494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.045494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.294053 (E_RNA) where: Base-Base interactions energy: -360.375 where: short stacking energy: -130.229 Base-Backbone interact. energy: 1.421 local terms energy: -134.340006 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 4.249 (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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -515.396822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.396822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.751067 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -143.480 Base-Backbone interact. energy: 2.081 local terms energy: -131.804809 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -514.687740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.687740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.613861 (E_RNA) where: Base-Base interactions energy: -385.731 where: short stacking energy: -144.561 Base-Backbone interact. energy: 2.660 local terms energy: -132.542113 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -455.781172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.781172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.022536 (E_RNA) where: Base-Base interactions energy: -342.142 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.184 local terms energy: -131.696577 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 18.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -581.530871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.600399 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.447 local terms energy: -149.588319 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -608.439522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.439522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.711928 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.002 local terms energy: -167.788748 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -599.632802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.805213 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.000 local terms energy: -160.514363 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -596.086986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.086986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.320505 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.000 local terms energy: -156.221647 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -583.110432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.482376 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.018 local terms energy: -159.959707 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -501.128097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.128097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.654255 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -142.907 Base-Backbone interact. energy: 0.587 local terms energy: -130.400631 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 4.526 (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: 149 Temperature: 1.200000 Total energy: -538.444532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.444532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.889307 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.459 local terms energy: -146.130910 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -515.875538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.875538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.361071 (E_RNA) where: Base-Base interactions energy: -388.105 where: short stacking energy: -145.480 Base-Backbone interact. energy: 8.371 local terms energy: -136.626974 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -480.203709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.203709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.575428 (E_RNA) where: Base-Base interactions energy: -356.874 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.148 local terms energy: -126.553600 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 3.372 (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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -431.676322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.676322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.647446 (E_RNA) where: Base-Base interactions energy: -320.014 where: short stacking energy: -116.834 Base-Backbone interact. energy: 1.498 local terms energy: -126.131549 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 12.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -616.408738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.408738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.801878 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -174.185 Base-Backbone interact. energy: -0.001 local terms energy: -174.638401 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -576.433868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204266 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.572 local terms energy: -148.783255 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.770 (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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -601.276351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.276351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810949 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.001 local terms energy: -165.966648 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -589.323196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.323196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608600 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.000 local terms energy: -160.384504 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -592.502804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.008955 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.001 local terms energy: -160.864592 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -500.203480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.203480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.055678 (E_RNA) where: Base-Base interactions energy: -372.190 where: short stacking energy: -133.839 Base-Backbone interact. energy: 2.786 local terms energy: -134.652551 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 3.852 (S_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: -515.606055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.606055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.067620 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.859 local terms energy: -136.687483 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -42.779 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -522.200593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.200593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.118474 (E_RNA) where: Base-Base interactions energy: -389.511 where: short stacking energy: -143.166 Base-Backbone interact. energy: 5.463 local terms energy: -139.070232 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -450.773607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.773607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.286647 (E_RNA) where: Base-Base interactions energy: -348.647 where: short stacking energy: -136.524 Base-Backbone interact. energy: 0.557 local terms energy: -118.196956 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 15.513 (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: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -495.119902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.119902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.046012 (E_RNA) where: Base-Base interactions energy: -364.066 where: short stacking energy: -138.657 Base-Backbone interact. energy: -0.275 local terms energy: -131.705380 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -610.727898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.727898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.791689 (E_RNA) where: Base-Base interactions energy: -447.340 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.010 local terms energy: -163.441562 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.517 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -609.548429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.548429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.772355 (E_RNA) where: Base-Base interactions energy: -446.534 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.123 local terms energy: -163.194654 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -576.748218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864138 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.350 local terms energy: -157.542555 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -601.562423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.699102 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.008 local terms energy: -159.311779 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -590.835348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042314 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.000 local terms energy: -162.226930 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -52.509 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: 151 Temperature: 1.150000 Total energy: -530.376189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.376189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.738325 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -135.534 Base-Backbone interact. energy: 0.980 local terms energy: -145.673213 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -524.653211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.653211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.326024 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -147.549 Base-Backbone interact. energy: -0.024 local terms energy: -131.114742 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -514.180707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.180707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.915507 (E_RNA) where: Base-Base interactions energy: -371.138 where: short stacking energy: -131.894 Base-Backbone interact. energy: 3.334 local terms energy: -147.112104 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -435.784807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.784807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.441604 (E_RNA) where: Base-Base interactions energy: -320.775 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.416 local terms energy: -134.251162 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 19.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -472.454691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.454691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.895260 (E_RNA) where: Base-Base interactions energy: -344.408 where: short stacking energy: -127.518 Base-Backbone interact. energy: 0.191 local terms energy: -130.678444 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.283239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.283239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.443066 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.002 local terms energy: -165.349961 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.966 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -605.545429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.545429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.983779 (E_RNA) where: Base-Base interactions energy: -441.288 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.126 local terms energy: -164.569551 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -600.702420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.702420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.206375 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.001 local terms energy: -159.730255 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -559.930701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018994 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.497 local terms energy: -138.265143 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -579.950642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446304 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.013 local terms energy: -146.024636 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -526.442836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.442836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.776851 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -142.855 Base-Backbone interact. energy: 0.996 local terms energy: -135.497474 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -539.795412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.795412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.324782 (E_RNA) where: Base-Base interactions energy: -389.682 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.344 local terms energy: -150.298752 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -513.117726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.117726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.615043 (E_RNA) where: Base-Base interactions energy: -380.818 where: short stacking energy: -143.083 Base-Backbone interact. energy: 0.570 local terms energy: -134.366985 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -477.357829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.357829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.010985 (E_RNA) where: Base-Base interactions energy: -355.406 where: short stacking energy: -124.117 Base-Backbone interact. energy: 2.376 local terms energy: -124.981143 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -34.733 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -439.683290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.683290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.638918 (E_RNA) where: Base-Base interactions energy: -328.938 where: short stacking energy: -127.424 Base-Backbone interact. energy: -0.526 local terms energy: -130.175089 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 19.956 (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: 153 Temperature: 0.900000 Total energy: -604.793947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.793947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.977218 (E_RNA) where: Base-Base interactions energy: -439.754 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.041 local terms energy: -165.181782 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.310 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -606.989809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.989809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.367132 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.212 local terms energy: -172.794017 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -590.138802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413890 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.001 local terms energy: -154.766276 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -594.023905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.413399 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.004 local terms energy: -161.187461 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -556.765054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.028705 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.315 local terms energy: -144.555123 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -42.779 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -511.312382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.312382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.979942 (E_RNA) where: Base-Base interactions energy: -376.424 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.105 local terms energy: -136.450783 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -529.500698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.500698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.148414 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -143.938 Base-Backbone interact. energy: 1.265 local terms energy: -134.471710 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -42.606 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -485.472935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.472935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.748532 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -145.725 Base-Backbone interact. energy: -2.396 local terms energy: -121.283280 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -510.839622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.839622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.373045 (E_RNA) where: Base-Base interactions energy: -372.743 where: short stacking energy: -140.169 Base-Backbone interact. energy: 2.246 local terms energy: -140.876208 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -41.911 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -446.062644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.062644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.098369 (E_RNA) where: Base-Base interactions energy: -343.970 where: short stacking energy: -131.658 Base-Backbone interact. energy: -0.146 local terms energy: -120.982628 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 19.036 (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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -607.579753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.579753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.637510 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.083 local terms energy: -166.352548 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -600.556429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.556429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790129 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.041 local terms energy: -162.733912 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -598.989351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161104 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.000 local terms energy: -163.173465 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -589.995941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.547158 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -164.004 Base-Backbone interact. energy: 0.340 local terms energy: -159.958602 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -550.871027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.871027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.057902 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.577 local terms energy: -139.794395 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -529.240861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.240861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.076565 (E_RNA) where: Base-Base interactions energy: -394.210 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.560 local terms energy: -137.427043 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 1.836 (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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -499.951359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.951359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.662673 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -131.163 Base-Backbone interact. energy: 2.491 local terms energy: -132.411685 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -523.580921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.580921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.256296 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -149.409 Base-Backbone interact. energy: 3.686 local terms energy: -129.834296 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -449.948961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.948961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.776495 (E_RNA) where: Base-Base interactions energy: -336.750 where: short stacking energy: -138.151 Base-Backbone interact. energy: 1.105 local terms energy: -132.131994 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 17.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -517.111427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.111427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.437521 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -145.535 Base-Backbone interact. energy: 1.051 local terms energy: -134.312869 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -614.975530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.975530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.183243 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.578 local terms energy: -174.584027 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -52.156 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -606.939548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.481239 (E_RNA) where: Base-Base interactions energy: -444.847 where: short stacking energy: -175.734 Base-Backbone interact. energy: -0.007 local terms energy: -162.627256 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -589.765185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.765185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934116 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.004 local terms energy: -161.868096 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -562.164752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.164752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.263211 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.439 local terms energy: -144.987002 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -45.855 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -571.519876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.519876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971086 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.175 local terms energy: -142.018688 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -534.779124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.779124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.151661 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -144.985 Base-Backbone interact. energy: 3.009 local terms energy: -134.438088 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -510.716504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.716504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.096822 (E_RNA) where: Base-Base interactions energy: -369.088 where: short stacking energy: -136.894 Base-Backbone interact. energy: 0.359 local terms energy: -144.297963 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -512.100543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.100543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846960 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -144.918 Base-Backbone interact. energy: 0.064 local terms energy: -132.747951 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -457.376889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.376889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.105392 (E_RNA) where: Base-Base interactions energy: -353.618 where: short stacking energy: -131.593 Base-Backbone interact. energy: -1.206 local terms energy: -119.281684 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 16.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -494.175409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.175409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.700712 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -137.080 Base-Backbone interact. energy: 0.878 local terms energy: -120.074677 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -37.543 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -611.667683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.667683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.931834 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.009 local terms energy: -176.139954 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -52.998 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: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -607.664356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.664356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956400 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.002 local terms energy: -172.755523 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -569.240832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.408614 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.565 local terms energy: -148.725004 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -44.545 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -585.962726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.077026 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.054 local terms energy: -159.885393 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -582.486577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.486577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.886674 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.000 local terms energy: -159.372027 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -529.596935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.596935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.266481 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -145.825 Base-Backbone interact. energy: 0.310 local terms energy: -134.488903 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -513.456419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.456419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141924 (E_RNA) where: Base-Base interactions energy: -383.141 where: short stacking energy: -142.322 Base-Backbone interact. energy: 1.880 local terms energy: -132.880042 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -37.626 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -487.029840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.029840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.803723 (E_RNA) where: Base-Base interactions energy: -372.925 where: short stacking energy: -139.103 Base-Backbone interact. energy: -0.439 local terms energy: -116.761855 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -478.973747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.973747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.020813 (E_RNA) where: Base-Base interactions energy: -360.155 where: short stacking energy: -133.517 Base-Backbone interact. energy: 0.394 local terms energy: -121.260219 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 2.047 (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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -436.848508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.848508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.099874 (E_RNA) where: Base-Base interactions energy: -341.131 where: short stacking energy: -130.452 Base-Backbone interact. energy: 0.543 local terms energy: -113.511215 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 17.251 (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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -606.995969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.995969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083576 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.006 local terms energy: -168.968435 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -605.377504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.377504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.432071 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.003 local terms energy: -171.146494 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -566.642136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.642136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954904 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.464 local terms energy: -150.204221 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -42.518 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: 157 Temperature: 1.050000 Total energy: -587.909198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225985 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.000 local terms energy: -160.521486 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -587.317865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.317865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739751 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.011 local terms energy: -162.826702 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -527.296518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.912420 (E_RNA) where: Base-Base interactions energy: -398.042 where: short stacking energy: -148.472 Base-Backbone interact. energy: 2.264 local terms energy: -132.134011 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -518.096731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.096731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669434 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -147.626 Base-Backbone interact. energy: 3.392 local terms energy: -133.335507 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -487.232128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.232128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.077237 (E_RNA) where: Base-Base interactions energy: -360.749 where: short stacking energy: -134.659 Base-Backbone interact. energy: 0.269 local terms energy: -134.473005 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -496.902306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.902306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.350041 (E_RNA) where: Base-Base interactions energy: -365.150 where: short stacking energy: -132.074 Base-Backbone interact. energy: -0.837 local terms energy: -132.362643 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -445.497338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.497338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.934339 (E_RNA) where: Base-Base interactions energy: -334.654 where: short stacking energy: -132.071 Base-Backbone interact. energy: 1.180 local terms energy: -128.460258 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 16.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -604.793297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.793297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114332 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.005 local terms energy: -168.809929 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -617.736308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.736308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.802069 (E_RNA) where: Base-Base interactions energy: -450.754 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.001 local terms energy: -167.047041 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -599.093753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.093753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.241691 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.003 local terms energy: -157.281356 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -562.264478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545549 (E_RNA) where: Base-Base interactions energy: -417.200 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.504 local terms energy: -144.841228 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -45.710 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: 158 Temperature: 1.100000 Total energy: -587.272384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620319 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.002 local terms energy: -157.113894 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -537.761748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.636176 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.446 local terms energy: -143.859474 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -42.078 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: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -513.485653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.836034 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -139.878 Base-Backbone interact. energy: 0.630 local terms energy: -139.546950 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -519.481063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.481063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.972785 (E_RNA) where: Base-Base interactions energy: -379.608 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.600 local terms energy: -139.764996 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -487.969316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.969316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.444505 (E_RNA) where: Base-Base interactions energy: -370.292 where: short stacking energy: -133.738 Base-Backbone interact. energy: 2.882 local terms energy: -123.034194 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. 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: -448.306959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.306959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.252981 (E_RNA) where: Base-Base interactions energy: -339.831 where: short stacking energy: -125.174 Base-Backbone interact. energy: 1.484 local terms energy: -126.906041 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 16.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -607.767872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.767872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.016269 (E_RNA) where: Base-Base interactions energy: -448.135 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.001 local terms energy: -159.880112 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -609.115513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.115513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.551387 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.002 local terms energy: -172.397644 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -588.667244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.667244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.750174 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.001 local terms energy: -161.067793 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -591.008774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.008774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338430 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.003 local terms energy: -162.685426 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -562.975491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.975491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134701 (E_RNA) where: Base-Base interactions energy: -415.711 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.153 local terms energy: -147.270312 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -44.686 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -511.614617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.190363 (E_RNA) where: Base-Base interactions energy: -376.011 where: short stacking energy: -139.990 Base-Backbone interact. energy: 1.740 local terms energy: -139.596885 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -520.863462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.863462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.172079 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -146.603 Base-Backbone interact. energy: 2.216 local terms energy: -138.772699 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -41.561 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -524.053559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.053559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.837653 (E_RNA) where: Base-Base interactions energy: -390.979 where: short stacking energy: -147.619 Base-Backbone interact. energy: 0.055 local terms energy: -133.913238 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -490.435910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.435910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.069111 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -138.599 Base-Backbone interact. energy: 1.102 local terms energy: -112.290471 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -37.541 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -451.565501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.565501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.404476 (E_RNA) where: Base-Base interactions energy: -340.311 where: short stacking energy: -131.080 Base-Backbone interact. energy: -0.106 local terms energy: -126.986959 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 15.839 (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: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.903817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.903817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.054304 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.005 local terms energy: -169.383007 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.904 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -605.039957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.039957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581325 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.003 local terms energy: -167.982722 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -50.422 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -595.983853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235912 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.401 local terms energy: -165.266659 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -579.546754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964155 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.046 local terms energy: -149.631944 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -516.734150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.734150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.498096 (E_RNA) where: Base-Base interactions energy: -379.894 where: short stacking energy: -140.455 Base-Backbone interact. energy: -2.136 local terms energy: -135.556454 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -547.349165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.349165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.900657 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.052 local terms energy: -134.393104 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -532.168656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.168656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.633630 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -148.963 Base-Backbone interact. energy: 0.172 local terms energy: -133.166164 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -517.128103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.128103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.587489 (E_RNA) where: Base-Base interactions energy: -382.426 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.385 local terms energy: -134.777133 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -447.177953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.177953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.955563 (E_RNA) where: Base-Base interactions energy: -337.633 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.548 local terms energy: -124.775190 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 15.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -482.584169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.584169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.392171 (E_RNA) where: Base-Base interactions energy: -365.608 where: short stacking energy: -141.208 Base-Backbone interact. energy: 1.749 local terms energy: -120.532825 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -609.935817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.935817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191646 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.001 local terms energy: -167.666549 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -600.277676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.277676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389690 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.967606 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -595.333847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.333847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.563962 (E_RNA) where: Base-Base interactions energy: -426.458 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.001 local terms energy: -169.104818 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.765 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -575.513426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.513426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841396 (E_RNA) where: Base-Base interactions energy: -423.216 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.018 local terms energy: -152.608051 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -535.808347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.808347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.411028 (E_RNA) where: Base-Base interactions energy: -398.050 where: short stacking energy: -150.418 Base-Backbone interact. energy: 0.705 local terms energy: -141.503079 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -529.584926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.584926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.124412 (E_RNA) where: Base-Base interactions energy: -387.087 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.024 local terms energy: -145.013522 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -539.640075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926700 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.496 local terms energy: -144.398372 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -485.310334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.310334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.384337 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -135.029 Base-Backbone interact. energy: -1.031 local terms energy: -130.039706 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 15.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -495.551426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.551426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.423926 (E_RNA) where: Base-Base interactions energy: -354.708 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.447 local terms energy: -141.268880 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -490.788615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.788615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.307384 (E_RNA) where: Base-Base interactions energy: -358.713 where: short stacking energy: -131.328 Base-Backbone interact. energy: 1.371 local terms energy: -139.965381 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -44.719 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: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -621.547936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.547936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.731709 (E_RNA) where: Base-Base interactions energy: -454.330 where: short stacking energy: -177.164 Base-Backbone interact. energy: -0.002 local terms energy: -167.400574 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -598.007248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.007248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.504961 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -173.111 Base-Backbone interact. energy: 1.409 local terms energy: -160.204717 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -52.098 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: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -590.408928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739816 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.320344 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.394 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -588.834976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984819 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.000 local terms energy: -163.919824 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -550.276881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.784287 (E_RNA) where: Base-Base interactions energy: -407.279 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.339 local terms energy: -143.166167 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -535.305382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.305382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.992807 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.017 local terms energy: -145.181134 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -474.927402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.927402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.835696 (E_RNA) where: Base-Base interactions energy: -364.781 where: short stacking energy: -131.729 Base-Backbone interact. energy: 0.678 local terms energy: -125.731965 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 14.908 (S_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: 162 Temperature: 1.250000 Total energy: -543.973762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.973762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217065 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.124 local terms energy: -132.111294 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -511.364052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.364052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.320369 (E_RNA) where: Base-Base interactions energy: -375.160 where: short stacking energy: -139.898 Base-Backbone interact. energy: 2.947 local terms energy: -141.106851 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -495.256454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.256454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.105310 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -140.240 Base-Backbone interact. energy: 4.940 local terms energy: -117.862538 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -39.961 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: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -608.344415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.344415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.436478 (E_RNA) where: Base-Base interactions energy: -444.296 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.006 local terms energy: -164.135276 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -591.320524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407160 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.000 local terms energy: -152.058989 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -592.430909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607382 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.006 local terms energy: -157.742457 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -553.431428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.431428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535237 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.629 local terms energy: -141.426848 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -585.224164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250581 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.000 local terms energy: -157.516055 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -475.262482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.262482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.509381 (E_RNA) where: Base-Base interactions energy: -348.810 where: short stacking energy: -135.991 Base-Backbone interact. energy: 5.118 local terms energy: -145.817549 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 14.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -507.948473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.948473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.821545 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -144.944 Base-Backbone interact. energy: 0.183 local terms energy: -137.177262 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -520.408933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.408933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.768238 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.289 local terms energy: -130.260184 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -492.070750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.773372 (E_RNA) where: Base-Base interactions energy: -353.974 where: short stacking energy: -121.619 Base-Backbone interact. energy: -0.337 local terms energy: -138.462316 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -37.874 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -464.250126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.250126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.510974 (E_RNA) where: Base-Base interactions energy: -343.342 where: short stacking energy: -124.198 Base-Backbone interact. energy: 2.792 local terms energy: -128.961282 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -613.341259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.341259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.616393 (E_RNA) where: Base-Base interactions energy: -447.236 where: short stacking energy: -174.857 Base-Backbone interact. energy: -0.002 local terms energy: -166.378948 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -52.783 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -613.809046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.809046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.904680 (E_RNA) where: Base-Base interactions energy: -445.261 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.123 local terms energy: -168.520679 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -589.648863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.039093 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.428 local terms energy: -163.185535 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -51.860 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -546.054202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.054202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.928893 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -153.376 Base-Backbone interact. energy: 0.510 local terms energy: -140.717173 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -587.049845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.290060 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.001 local terms energy: -157.549804 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -48.966 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -492.330009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.330009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.866365 (E_RNA) where: Base-Base interactions energy: -377.389 where: short stacking energy: -140.112 Base-Backbone interact. energy: 1.887 local terms energy: -131.364754 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 14.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -534.850257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.850257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.311373 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.523 local terms energy: -130.660398 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -533.291132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.291132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232871 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -153.358 Base-Backbone interact. energy: 0.588 local terms energy: -137.296878 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -484.664752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.664752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.600227 (E_RNA) where: Base-Base interactions energy: -352.569 where: short stacking energy: -134.658 Base-Backbone interact. energy: 2.300 local terms energy: -138.331500 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -497.137914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.137914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.037724 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -146.773 Base-Backbone interact. energy: 2.664 local terms energy: -112.818258 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -609.432845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.432845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657469 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.001 local terms energy: -167.288028 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -50.857 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: 165 Temperature: 0.950000 Total energy: -601.123636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.274348 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.364 local terms energy: -160.340464 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -592.287674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.287674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503716 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.016 local terms energy: -154.820023 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -50.371 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -583.656324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192328 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.126 local terms energy: -167.492396 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -547.292121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497895 (E_RNA) where: Base-Base interactions energy: -402.892 where: short stacking energy: -145.984 Base-Backbone interact. energy: 3.656 local terms energy: -148.261322 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -490.276571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.276571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.401119 (E_RNA) where: Base-Base interactions energy: -367.979 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.029 local terms energy: -136.393087 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 14.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -547.785956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.785956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.459934 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.483 local terms energy: -148.921727 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -46.074 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -499.063023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.063023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.032727 (E_RNA) where: Base-Base interactions energy: -367.540 where: short stacking energy: -126.076 Base-Backbone interact. energy: 3.488 local terms energy: -136.980821 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -525.902688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.902688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551617 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.061 local terms energy: -126.718961 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -490.428583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.428583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.057839 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.724 local terms energy: -106.860759 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -618.530701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.530701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.927183 (E_RNA) where: Base-Base interactions energy: -446.214 where: short stacking energy: -176.990 Base-Backbone interact. energy: -0.041 local terms energy: -172.671725 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -603.934747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.934747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.463311 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.003 local terms energy: -172.172980 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -592.617294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715355 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.001 local terms energy: -159.432896 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -595.245239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.430038 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.005 local terms energy: -167.200669 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -541.309359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.309359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.936661 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.688 local terms energy: -146.722100 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -482.317571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.317571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.097279 (E_RNA) where: Base-Base interactions energy: -372.235 where: short stacking energy: -140.215 Base-Backbone interact. energy: 0.651 local terms energy: -126.513787 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 15.780 (S_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: 166 Temperature: 1.200000 Total energy: -504.865705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.865705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.308144 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -135.232 Base-Backbone interact. energy: -0.581 local terms energy: -146.759870 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 4.442 (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: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -544.266180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.266180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.556258 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.530 local terms energy: -138.391666 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -530.833259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.833259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.184976 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -152.374 Base-Backbone interact. energy: -1.255 local terms energy: -138.574766 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -507.777569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.777569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.334993 (E_RNA) where: Base-Base interactions energy: -377.805 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.134 local terms energy: -130.395955 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -40.540 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -620.031097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.031097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.186852 (E_RNA) where: Base-Base interactions energy: -456.127 where: short stacking energy: -177.330 Base-Backbone interact. energy: -0.000 local terms energy: -164.059602 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -605.647425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.647425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.978212 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.002 local terms energy: -163.858392 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.946 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -596.559630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.559630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.739370 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.001 local terms energy: -152.240268 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -597.456402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.456402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.636290 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.003 local terms energy: -159.577626 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -549.983775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.983775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.141087 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -152.441 Base-Backbone interact. energy: 1.657 local terms energy: -143.852907 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -523.676929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.676929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.430933 (E_RNA) where: Base-Base interactions energy: -391.362 where: short stacking energy: -146.907 Base-Backbone interact. energy: 0.257 local terms energy: -137.326019 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 4.754 (S_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: 167 Temperature: 1.200000 Total energy: -473.192253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.192253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.631852 (E_RNA) where: Base-Base interactions energy: -357.483 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.409 local terms energy: -130.739796 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 15.440 (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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -541.093583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.093583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.483150 (E_RNA) where: Base-Base interactions energy: -409.142 where: short stacking energy: -151.751 Base-Backbone interact. energy: 3.695 local terms energy: -136.036131 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -536.325270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.325270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.787111 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.505 local terms energy: -123.495688 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -496.370314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.370314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.664963 (E_RNA) where: Base-Base interactions energy: -387.611 where: short stacking energy: -140.672 Base-Backbone interact. energy: 0.223 local terms energy: -109.277143 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.688 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: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -613.592475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.592475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.974419 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.001 local terms energy: -169.975501 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -605.575482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.575482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.592501 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.004 local terms energy: -162.798487 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -50.720 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -599.197233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383872 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.002 local terms energy: -163.891215 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.914 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -592.098628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443863 (E_RNA) where: Base-Base interactions energy: -438.857 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.002 local terms energy: -153.584745 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -535.571719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.571719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.893432 (E_RNA) where: Base-Base interactions energy: -397.967 where: short stacking energy: -145.000 Base-Backbone interact. energy: 0.041 local terms energy: -137.966722 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -522.005469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.005469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.212885 (E_RNA) where: Base-Base interactions energy: -380.926 where: short stacking energy: -136.746 Base-Backbone interact. energy: -1.087 local terms energy: -142.200116 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -568.019671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.019671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493597 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.095 local terms energy: -151.559016 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -47.848 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -475.281863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.281863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.264699 (E_RNA) where: Base-Base interactions energy: -352.952 where: short stacking energy: -135.000 Base-Backbone interact. energy: -1.470 local terms energy: -136.843064 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 15.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -493.473274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.473274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.254510 (E_RNA) where: Base-Base interactions energy: -366.939 where: short stacking energy: -131.219 Base-Backbone interact. energy: 4.175 local terms energy: -131.491140 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -38.871 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -526.154934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.154934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581096 (E_RNA) where: Base-Base interactions energy: -384.458 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.135 local terms energy: -141.988354 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -44.728 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: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -618.422980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.422980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.513819 (E_RNA) where: Base-Base interactions energy: -449.590 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.001 local terms energy: -168.922566 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -51.801 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: 169 Temperature: 0.950000 Total energy: -610.574541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.574541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.754782 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.241 local terms energy: -172.619385 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -604.653522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.653522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.010685 (E_RNA) where: Base-Base interactions energy: -444.019 where: short stacking energy: -173.273 Base-Backbone interact. energy: -0.000 local terms energy: -160.991653 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -545.380394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.380394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.472603 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -147.151 Base-Backbone interact. energy: 3.706 local terms energy: -158.395335 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -42.029 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: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -591.532971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.532971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890789 (E_RNA) where: Base-Base interactions energy: -428.926 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.001 local terms energy: -163.086928 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -574.919359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.919359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035036 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.010 local terms energy: -154.969812 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -48.703 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: 169 Temperature: 1.200000 Total energy: -534.026953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.026953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.801944 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -147.833 Base-Backbone interact. energy: 0.148 local terms energy: -140.418646 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -518.212623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.212623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.356832 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -141.627 Base-Backbone interact. energy: 2.892 local terms energy: -127.186858 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -39.354 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -482.898217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.898217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.096657 (E_RNA) where: Base-Base interactions energy: -370.337 where: short stacking energy: -143.417 Base-Backbone interact. energy: 3.054 local terms energy: -128.813005 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 13.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -533.326836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.326836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.611605 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.366 local terms energy: -133.592940 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -44.478 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -615.208419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.208419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.400199 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.044 local terms energy: -173.497494 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -52.844 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: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -601.947471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136742 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.003 local terms energy: -166.548719 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -597.450127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.450127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.560564 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.002 local terms energy: -166.857754 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -52.718 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -544.281321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.281321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.973448 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -143.862 Base-Backbone interact. energy: 0.860 local terms energy: -158.978621 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -585.173008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420072 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.005 local terms energy: -164.143862 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -575.837970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667327 (E_RNA) where: Base-Base interactions energy: -422.151 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.002 local terms energy: -154.571534 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -526.907007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.645280 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -142.889 Base-Backbone interact. energy: 3.900 local terms energy: -147.932598 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -497.941517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.941517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.596696 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -132.755 Base-Backbone interact. energy: 1.318 local terms energy: -127.899034 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -519.654533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.654533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.240151 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -141.947 Base-Backbone interact. energy: 0.531 local terms energy: -133.203033 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -459.175624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.175624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.698795 (E_RNA) where: Base-Base interactions energy: -355.804 where: short stacking energy: -132.665 Base-Backbone interact. energy: 0.112 local terms energy: -122.006662 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 18.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -605.790952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.953696 (E_RNA) where: Base-Base interactions energy: -445.513 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.000 local terms energy: -160.440100 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.145 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -602.667437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693417 (E_RNA) where: Base-Base interactions energy: -442.002 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.123 local terms energy: -160.567594 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -592.885443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.289357 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.006 local terms energy: -160.936273 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -50.836 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: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -593.488065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.488065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701188 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.010 local terms energy: -162.478374 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -518.662162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.662162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.837543 (E_RNA) where: Base-Base interactions energy: -377.479 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.582 local terms energy: -143.014666 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -577.386078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.386078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.520941 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.001 local terms energy: -155.207743 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -522.232488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.665710 (E_RNA) where: Base-Base interactions energy: -390.010 where: short stacking energy: -145.469 Base-Backbone interact. energy: 0.533 local terms energy: -133.189135 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -534.547920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.547920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.918669 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.054 local terms energy: -141.586759 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -490.288657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.288657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.075412 (E_RNA) where: Base-Base interactions energy: -357.305 where: short stacking energy: -137.035 Base-Backbone interact. energy: -0.575 local terms energy: -133.195711 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -37.888 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -440.555820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.555820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.724044 (E_RNA) where: Base-Base interactions energy: -337.115 where: short stacking energy: -126.901 Base-Backbone interact. energy: -0.497 local terms energy: -119.111417 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 16.168 (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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.431598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.431598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.643273 (E_RNA) where: Base-Base interactions energy: -448.219 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.002 local terms energy: -162.422115 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -52.692 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -608.683879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.683879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.891905 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -173.572 Base-Backbone interact. energy: -0.001 local terms energy: -170.334277 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.465742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.155385 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.001 local terms energy: -163.722671 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.521529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.521529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154278 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.576 local terms energy: -155.744531 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -587.386272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578429 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.005 local terms energy: -157.899461 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -517.576661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.576661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.327533 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -146.724 Base-Backbone interact. energy: 0.563 local terms energy: -129.162088 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 1.751 (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: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -538.383162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.869746 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.130 local terms energy: -143.361345 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -505.123520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.123520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.291378 (E_RNA) where: Base-Base interactions energy: -374.808 where: short stacking energy: -130.427 Base-Backbone interact. energy: -0.567 local terms energy: -129.916656 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -37.814 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -455.313839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.313839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.631971 (E_RNA) where: Base-Base interactions energy: -350.548 where: short stacking energy: -129.894 Base-Backbone interact. energy: 1.085 local terms energy: -120.169601 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 14.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -511.862235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.862235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.794594 (E_RNA) where: Base-Base interactions energy: -382.809 where: short stacking energy: -141.147 Base-Backbone interact. energy: 0.867 local terms energy: -130.852919 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -603.514060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.514060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786398 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.009 local terms energy: -170.893895 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -602.321874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.321874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.391682 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.001 local terms energy: -160.785809 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -594.577812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717824 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.004 local terms energy: -164.238091 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.397 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: 173 Temperature: 1.050000 Total energy: -595.047860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.507129 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.488 local terms energy: -169.238711 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.525 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: 173 Temperature: 1.100000 Total energy: -589.866628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.866628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167253 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.052 local terms energy: -157.627606 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -539.243451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.243451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.836353 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.018 local terms energy: -140.131149 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -516.564205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.564205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.019294 (E_RNA) where: Base-Base interactions energy: -382.444 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.250 local terms energy: -134.325732 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -512.526280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.526280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.053929 (E_RNA) where: Base-Base interactions energy: -387.210 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.112 local terms energy: -125.732108 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -450.143789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.143789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.740865 (E_RNA) where: Base-Base interactions energy: -342.112 where: short stacking energy: -133.457 Base-Backbone interact. energy: 1.572 local terms energy: -124.201197 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -503.200191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.200191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.040627 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.305 local terms energy: -133.687166 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -613.736465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.736465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.065204 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.001 local terms energy: -171.188226 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -596.305121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.606287 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.002 local terms energy: -156.861901 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -50.258 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: 174 Temperature: 1.000000 Total energy: -591.792722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.792722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.009551 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.005 local terms energy: -156.158126 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -589.230333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633836 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.004 local terms energy: -158.845017 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -50.483 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -575.027484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.027484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.361982 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.048 local terms energy: -149.550950 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -551.568659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.568659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442367 (E_RNA) where: Base-Base interactions energy: -396.497 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.021 local terms energy: -156.924088 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -508.420708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.420708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.303922 (E_RNA) where: Base-Base interactions energy: -373.993 where: short stacking energy: -143.450 Base-Backbone interact. energy: -1.184 local terms energy: -134.302291 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -521.656657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.656657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.095016 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -144.182 Base-Backbone interact. energy: -1.342 local terms energy: -130.128757 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -496.709575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.709575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.135109 (E_RNA) where: Base-Base interactions energy: -358.647 where: short stacking energy: -131.868 Base-Backbone interact. energy: -0.493 local terms energy: -140.995604 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -449.341911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.341911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.293420 (E_RNA) where: Base-Base interactions energy: -338.212 where: short stacking energy: -124.353 Base-Backbone interact. energy: -0.013 local terms energy: -130.067658 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 18.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -608.455951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.455951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.775414 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.001 local terms energy: -167.412039 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.178 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -602.523745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.523745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.091196 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.574 local terms energy: -168.720140 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.884 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -604.835164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.835164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.013560 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.002 local terms energy: -163.300509 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -585.829013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.829013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892430 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.016 local terms energy: -159.621802 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -580.030107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.030107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250217 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.165 local terms energy: -159.785050 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -551.693763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162815 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.202 local terms energy: -143.470555 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -507.736236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.736236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.263490 (E_RNA) where: Base-Base interactions energy: -384.720 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.504 local terms energy: -124.038979 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -511.670062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.670062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.555547 (E_RNA) where: Base-Base interactions energy: -385.986 where: short stacking energy: -146.965 Base-Backbone interact. energy: 2.134 local terms energy: -128.703837 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -501.801765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.801765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.730182 (E_RNA) where: Base-Base interactions energy: -366.918 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.859 local terms energy: -134.953837 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -42.738 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: 175 Temperature: 1.350000 Total energy: -449.340447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.340447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.836486 (E_RNA) where: Base-Base interactions energy: -338.599 where: short stacking energy: -126.643 Base-Backbone interact. energy: -0.072 local terms energy: -128.165488 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 17.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -611.278376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.278376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683243 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.123 local terms energy: -168.984874 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -607.692242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.692242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.839106 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.001 local terms energy: -160.943713 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -585.762054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.762054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270506 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.008 local terms energy: -161.825049 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -602.661013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.722956 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.001 local terms energy: -160.766482 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.661 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: 176 Temperature: 1.100000 Total energy: -577.287393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.287393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.688880 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.028 local terms energy: -153.393412 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -564.204254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.204254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.482216 (E_RNA) where: Base-Base interactions energy: -412.860 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.214 local terms energy: -151.408435 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -514.310232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.310232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.648071 (E_RNA) where: Base-Base interactions energy: -391.067 where: short stacking energy: -142.946 Base-Backbone interact. energy: 0.544 local terms energy: -124.124808 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -515.373418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.373418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.671978 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -141.073 Base-Backbone interact. energy: 2.270 local terms energy: -134.106465 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -507.460318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.460318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.811018 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -149.202 Base-Backbone interact. energy: 0.011 local terms energy: -114.441212 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -446.044807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.044807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.691443 (E_RNA) where: Base-Base interactions energy: -333.670 where: short stacking energy: -126.802 Base-Backbone interact. energy: -1.055 local terms energy: -125.966454 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 14.647 (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: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -614.978792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.978792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.155204 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.000 local terms energy: -170.857626 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -602.264907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.264907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.774249 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.002 local terms energy: -163.866037 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -48.564 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -595.987470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.186361 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.002 local terms energy: -165.391571 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -594.843558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.843558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197987 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.000 local terms energy: -160.580248 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -579.365671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776213 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.004 local terms energy: -158.482289 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -562.176621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.176621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459769 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.062 local terms energy: -155.913210 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -47.382 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -503.979710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.979710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.342325 (E_RNA) where: Base-Base interactions energy: -367.622 where: short stacking energy: -139.078 Base-Backbone interact. energy: 3.596 local terms energy: -143.316796 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -514.299922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.299922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.414197 (E_RNA) where: Base-Base interactions energy: -389.747 where: short stacking energy: -142.065 Base-Backbone interact. energy: 1.071 local terms energy: -128.738308 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -477.319339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.319339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.413555 (E_RNA) where: Base-Base interactions energy: -344.559 where: short stacking energy: -131.278 Base-Backbone interact. energy: 4.530 local terms energy: -139.383999 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -444.149003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.149003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.298321 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -135.806 Base-Backbone interact. energy: 3.414 local terms energy: -116.652461 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 18.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -613.196944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.196944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.562755 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.245 local terms energy: -167.189269 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -597.392880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.392880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.692760 (E_RNA) where: Base-Base interactions energy: -438.842 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.002 local terms energy: -158.848940 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -598.539404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.649934 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.008 local terms energy: -162.794276 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -49.326 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -590.539766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.853062 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.000 local terms energy: -161.108941 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -576.361947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.722681 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.042 local terms energy: -151.011214 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.367 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -558.310014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.410492 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.219 local terms energy: -139.451865 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -48.070 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -520.121761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.121761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.944457 (E_RNA) where: Base-Base interactions energy: -382.672 where: short stacking energy: -151.085 Base-Backbone interact. energy: 2.616 local terms energy: -141.888253 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -521.396933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.396933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.802963 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -142.092 Base-Backbone interact. energy: 0.590 local terms energy: -132.378311 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -452.481351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.481351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.932457 (E_RNA) where: Base-Base interactions energy: -332.913 where: short stacking energy: -129.261 Base-Backbone interact. energy: 1.057 local terms energy: -137.076588 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 16.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -464.126956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.126956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.067951 (E_RNA) where: Base-Base interactions energy: -345.871 where: short stacking energy: -122.837 Base-Backbone interact. energy: 0.218 local terms energy: -119.414988 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -35.574 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: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -607.893321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.893321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.992292 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.001 local terms energy: -166.026253 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -606.143132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.143132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228448 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.000 local terms energy: -162.872799 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -607.114927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.114927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312281 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.001 local terms energy: -169.101147 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.209 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: 179 Temperature: 1.050000 Total energy: -580.562336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.562336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.329922 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.003 local terms energy: -155.638392 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.019 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -584.373709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616065 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.085 local terms energy: -161.685986 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.892 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -542.866632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.866632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.465139 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.525 local terms energy: -140.206072 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -542.932631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.932631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.811250 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.780 local terms energy: -146.424584 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -515.715652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.715652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.097856 (E_RNA) where: Base-Base interactions energy: -381.060 where: short stacking energy: -139.039 Base-Backbone interact. energy: 1.069 local terms energy: -136.106458 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -466.374306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.374306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.976805 (E_RNA) where: Base-Base interactions energy: -350.958 where: short stacking energy: -129.498 Base-Backbone interact. energy: 5.151 local terms energy: -135.169370 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 14.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -482.270774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.270774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.411244 (E_RNA) where: Base-Base interactions energy: -365.380 where: short stacking energy: -131.535 Base-Backbone interact. energy: -0.119 local terms energy: -118.911866 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -609.570111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839370 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.001 local terms energy: -167.587734 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -615.772304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.772304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.088441 (E_RNA) where: Base-Base interactions energy: -449.528 where: short stacking energy: -174.541 Base-Backbone interact. energy: -0.000 local terms energy: -166.559560 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -592.160881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208391 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.001 local terms energy: -161.807769 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -597.312578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.442877 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.001 local terms energy: -159.954675 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -51.953 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -590.083437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.083437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.502530 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.002 local terms energy: -161.153804 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -539.668619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.668619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.970634 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -145.487 Base-Backbone interact. energy: 0.283 local terms energy: -141.001791 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -548.481710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.481710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886787 (E_RNA) where: Base-Base interactions energy: -405.783 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.453 local terms energy: -142.650405 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -516.637230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.637230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.559624 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -147.174 Base-Backbone interact. energy: -1.296 local terms energy: -131.716266 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -492.436671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.436671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.654306 (E_RNA) where: Base-Base interactions energy: -356.999 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.560 local terms energy: -136.095206 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -450.695231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.695231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.290025 (E_RNA) where: Base-Base interactions energy: -331.614 where: short stacking energy: -124.886 Base-Backbone interact. energy: -0.548 local terms energy: -132.127656 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 13.595 (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: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -605.309133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.309133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.337546 (E_RNA) where: Base-Base interactions energy: -443.212 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.003 local terms energy: -162.233666 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -598.522197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.522197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.713322 (E_RNA) where: Base-Base interactions energy: -437.562 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.280 local terms energy: -160.871601 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -603.965169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.135292 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.122 local terms energy: -165.086355 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -591.398886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183284 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.312 local terms energy: -160.020233 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -580.730045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.730045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946107 (E_RNA) where: Base-Base interactions energy: -423.878 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.006 local terms energy: -157.062071 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -48.507 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -554.841387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.841387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.161031 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.432 local terms energy: -138.128154 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -523.394569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.394569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.693116 (E_RNA) where: Base-Base interactions energy: -395.692 where: short stacking energy: -146.904 Base-Backbone interact. energy: -0.190 local terms energy: -127.811143 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -516.926235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.926235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.881101 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.274 local terms energy: -124.968087 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -492.822691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.822691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.653540 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -139.422 Base-Backbone interact. energy: 2.965 local terms energy: -117.530551 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -444.221826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.221826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.795402 (E_RNA) where: Base-Base interactions energy: -329.523 where: short stacking energy: -124.647 Base-Backbone interact. energy: 1.471 local terms energy: -133.743198 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 17.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -607.814508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.814508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.889998 (E_RNA) where: Base-Base interactions energy: -444.151 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.005 local terms energy: -163.734357 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -51.839 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -603.675875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.675875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.821345 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.001 local terms energy: -163.744401 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.657851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748126 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.291 local terms energy: -169.671793 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -597.077175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.077175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214605 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.000 local terms energy: -160.886077 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -583.588657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.588657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.126760 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.125 local terms energy: -156.825440 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.538 (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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -544.563999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.563999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.001531 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -152.821 Base-Backbone interact. energy: 1.393 local terms energy: -151.237214 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -519.103076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.103076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.969050 (E_RNA) where: Base-Base interactions energy: -369.751 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.442 local terms energy: -152.776994 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -522.816767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.816767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.376658 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -142.784 Base-Backbone interact. energy: 0.409 local terms energy: -129.395566 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -503.430420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.430420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.936298 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -141.919 Base-Backbone interact. energy: 9.124 local terms energy: -133.257059 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -431.247579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.247579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.402042 (E_RNA) where: Base-Base interactions energy: -332.147 where: short stacking energy: -124.952 Base-Backbone interact. energy: 0.180 local terms energy: -114.434979 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 15.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -609.249596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.249596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.548225 (E_RNA) where: Base-Base interactions energy: -444.376 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.004 local terms energy: -165.168998 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -51.900 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -604.188158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.188158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347436 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.002 local terms energy: -169.089977 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -591.618435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.618435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.839257 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.000 local terms energy: -158.021850 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -584.203529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.863729 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.025 local terms energy: -159.650520 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -586.605074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005012 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.293 local terms energy: -156.633725 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -553.085630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.305866 (E_RNA) where: Base-Base interactions energy: -404.360 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.053 local terms energy: -148.892906 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -47.279 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: 183 Temperature: 1.200000 Total energy: -514.269759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.269759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.737372 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.842 local terms energy: -127.723224 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -34.664 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: 183 Temperature: 1.250000 Total energy: -501.120831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.120831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.951607 (E_RNA) where: Base-Base interactions energy: -379.083 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.431 local terms energy: -123.437866 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -523.670579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.384819 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -143.785 Base-Backbone interact. energy: 1.716 local terms energy: -138.223970 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -37.927 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -428.463264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.463264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.281496 (E_RNA) where: Base-Base interactions energy: -329.202 where: short stacking energy: -126.727 Base-Backbone interact. energy: 0.124 local terms energy: -116.203412 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 16.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -612.551811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.551811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642154 (E_RNA) where: Base-Base interactions energy: -447.006 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.001 local terms energy: -165.817680 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -601.805872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.805872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.027817 (E_RNA) where: Base-Base interactions energy: -437.421 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.282 local terms energy: -164.324742 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -602.608323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.608323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.078739 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.280 local terms energy: -162.837029 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -590.042843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228679 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.001 local terms energy: -160.493995 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -567.104145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.707086 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.004 local terms energy: -148.741411 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -584.660203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.660203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.005926 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.025 local terms energy: -153.834125 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -512.454135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.454135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.682252 (E_RNA) where: Base-Base interactions energy: -378.629 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.524 local terms energy: -135.529378 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -511.433846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.433846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.122967 (E_RNA) where: Base-Base interactions energy: -372.015 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.716 local terms energy: -141.392380 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -509.548488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.548488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.530779 (E_RNA) where: Base-Base interactions energy: -381.957 where: short stacking energy: -144.012 Base-Backbone interact. energy: -1.541 local terms energy: -127.033448 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -437.300545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.300545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.398867 (E_RNA) where: Base-Base interactions energy: -335.198 where: short stacking energy: -131.942 Base-Backbone interact. energy: -1.393 local terms energy: -117.807956 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 17.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -609.276852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.276852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540424 (E_RNA) where: Base-Base interactions energy: -443.953 where: short stacking energy: -176.664 Base-Backbone interact. energy: -0.001 local terms energy: -165.586363 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.236 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -607.099316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.099316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.219318 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.239 local terms energy: -167.118770 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -52.842 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: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -594.293709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.758851 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.164 local terms energy: -163.072236 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -578.494701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.494701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700274 (E_RNA) where: Base-Base interactions energy: -426.655 where: short stacking energy: -164.551 Base-Backbone interact. energy: 0.600 local terms energy: -152.645422 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -581.018809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036082 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.003 local terms energy: -153.504692 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.828 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -582.950292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.233726 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.006 local terms energy: -152.523442 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -519.161193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.161193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.708236 (E_RNA) where: Base-Base interactions energy: -376.070 where: short stacking energy: -140.087 Base-Backbone interact. energy: -1.207 local terms energy: -142.431593 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -514.359147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.359147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.788185 (E_RNA) where: Base-Base interactions energy: -378.774 where: short stacking energy: -137.690 Base-Backbone interact. energy: -0.047 local terms energy: -135.967585 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -496.187789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.187789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.208023 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -139.357 Base-Backbone interact. energy: 0.139 local terms energy: -122.197328 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -427.479483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.479483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.014988 (E_RNA) where: Base-Base interactions energy: -333.353 where: short stacking energy: -128.187 Base-Backbone interact. energy: -1.531 local terms energy: -111.130256 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 18.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -608.860096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.068170 (E_RNA) where: Base-Base interactions energy: -439.931 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.001 local terms energy: -169.135918 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -607.770651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.770651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093093 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -173.923 Base-Backbone interact. energy: 0.248 local terms energy: -170.571676 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -53.441 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -593.170692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485688 (E_RNA) where: Base-Base interactions energy: -438.424 where: short stacking energy: -169.968 Base-Backbone interact. energy: 0.296 local terms energy: -155.358316 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -580.202719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.202719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433465 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -165.740 Base-Backbone interact. energy: 0.899 local terms energy: -154.991434 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -586.117926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.117926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.524045 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.217 local terms energy: -150.465332 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -573.355910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.355910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.471947 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.003 local terms energy: -152.727972 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -513.206881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.206881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.966126 (E_RNA) where: Base-Base interactions energy: -377.799 where: short stacking energy: -139.881 Base-Backbone interact. energy: 0.787 local terms energy: -137.954510 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -513.919668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.919668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435527 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.899 local terms energy: -123.302508 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -36.843 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: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -463.486662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.486662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.768565 (E_RNA) where: Base-Base interactions energy: -349.958 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.982 local terms energy: -114.828138 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 2.282 (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: 186 Temperature: 1.350000 Total energy: -432.885435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.885435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.977346 (E_RNA) where: Base-Base interactions energy: -329.324 where: short stacking energy: -129.658 Base-Backbone interact. energy: -0.534 local terms energy: -117.119245 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 14.092 (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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -609.989557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.989557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.287571 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.006 local terms energy: -168.671074 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -597.292489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.292489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.358105 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.039 local terms energy: -160.047551 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -602.155500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.521443 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.013 local terms energy: -167.526324 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.933 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -573.739164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.739164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824549 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -164.884 Base-Backbone interact. energy: 0.284 local terms energy: -134.609539 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -580.695690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.695690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.326727 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.008 local terms energy: -155.574618 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -570.667349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.667349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.166600 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.001 local terms energy: -151.561299 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -507.447086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.447086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.434160 (E_RNA) where: Base-Base interactions energy: -368.182 where: short stacking energy: -134.896 Base-Backbone interact. energy: 3.090 local terms energy: -143.341264 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -510.385947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.385947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279212 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -147.638 Base-Backbone interact. energy: 0.658 local terms energy: -134.964375 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -499.839492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.839492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441634 (E_RNA) where: Base-Base interactions energy: -390.805 where: short stacking energy: -146.419 Base-Backbone interact. energy: 2.887 local terms energy: -114.523601 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -446.229609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.229609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.846004 (E_RNA) where: Base-Base interactions energy: -329.596 where: short stacking energy: -124.613 Base-Backbone interact. energy: -0.288 local terms energy: -130.962632 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 14.616 (S_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: 188 Temperature: 0.900000 Total energy: -605.831375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.831375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.097992 (E_RNA) where: Base-Base interactions energy: -440.469 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.004 local terms energy: -165.624972 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -613.051879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.051879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.179384 (E_RNA) where: Base-Base interactions energy: -450.664 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.002 local terms energy: -163.047358 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -583.162212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668866 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.082 local terms energy: -149.413793 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -595.127174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869760 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.002 local terms energy: -159.726692 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -577.563811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.563811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290082 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.001 local terms energy: -158.189619 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -579.572653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.572653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.818220 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.002 local terms energy: -154.933024 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -508.728417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.728417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.405998 (E_RNA) where: Base-Base interactions energy: -370.258 where: short stacking energy: -137.854 Base-Backbone interact. energy: 0.671 local terms energy: -139.818504 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -38.609 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -497.584878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.584878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.772529 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -135.120 Base-Backbone interact. energy: 0.790 local terms energy: -122.093721 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -498.610000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.610000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.490946 (E_RNA) where: Base-Base interactions energy: -364.486 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.222 local terms energy: -136.783880 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -431.700515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.700515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.857984 (E_RNA) where: Base-Base interactions energy: -316.930 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.539 local terms energy: -130.388863 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 16.157 (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: 189 Temperature: 0.900000 Total energy: -603.880757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.880757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565682 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.042 local terms energy: -171.258398 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.878 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -601.618636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.618636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702486 (E_RNA) where: Base-Base interactions energy: -447.715 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.001 local terms energy: -153.986506 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.893 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -583.660735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903590 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.003 local terms energy: -149.467877 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -592.575464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706324 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.283 local terms energy: -160.611030 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -585.244196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.244196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439036 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.002 local terms energy: -157.757439 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -579.687278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.687278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482395 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.631 local terms energy: -155.444541 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -510.072802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.072802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.269179 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -143.457 Base-Backbone interact. energy: 0.272 local terms energy: -125.850085 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -514.560493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.560493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.474171 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -130.203 Base-Backbone interact. energy: 2.492 local terms energy: -141.740832 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -485.882866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.882866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.301443 (E_RNA) where: Base-Base interactions energy: -359.863 where: short stacking energy: -121.866 Base-Backbone interact. energy: -0.040 local terms energy: -126.398484 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -37.010 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: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -429.628580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.628580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.993505 (E_RNA) where: Base-Base interactions energy: -322.408 where: short stacking energy: -121.797 Base-Backbone interact. energy: 2.246 local terms energy: -122.831991 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 13.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -608.322119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.322119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.469231 (E_RNA) where: Base-Base interactions energy: -445.406 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.005 local terms energy: -163.058045 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.850 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -606.047145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285653 (E_RNA) where: Base-Base interactions energy: -439.690 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.018 local terms energy: -166.577936 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -51.631 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -599.237776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.373926 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.002 local terms energy: -163.573836 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -591.279399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317354 (E_RNA) where: Base-Base interactions energy: -436.640 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.002 local terms energy: -154.675221 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -586.195462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522149 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.281 local terms energy: -163.035036 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -47.000 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: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -583.365868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.365868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519605 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.417 local terms energy: -154.155286 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.375 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: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -532.828526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.828526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.289535 (E_RNA) where: Base-Base interactions energy: -388.133 where: short stacking energy: -140.172 Base-Backbone interact. energy: 4.324 local terms energy: -149.480619 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.315 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -511.471762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.471762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.957881 (E_RNA) where: Base-Base interactions energy: -370.736 where: short stacking energy: -127.720 Base-Backbone interact. energy: -0.342 local terms energy: -140.879035 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -504.629791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.629791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.396770 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.085 local terms energy: -134.969816 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -34.012 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: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -433.303964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.303964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.175787 (E_RNA) where: Base-Base interactions energy: -330.898 where: short stacking energy: -121.417 Base-Backbone interact. energy: 1.250 local terms energy: -119.527634 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 15.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -616.026817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.026817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.393834 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.000 local terms energy: -173.230854 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -605.079655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.079655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.196941 (E_RNA) where: Base-Base interactions energy: -442.878 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.004 local terms energy: -162.315316 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -603.361200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.361200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.679700 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.000 local terms energy: -167.182486 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -587.457249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542786 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.002 local terms energy: -153.061340 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -576.454025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.454025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.535029 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.002 local terms energy: -141.417869 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -48.757 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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -581.658990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.658990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030630 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.374 local terms energy: -158.521426 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.093 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -530.930951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.930951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.286441 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -153.069 Base-Backbone interact. energy: 1.277 local terms energy: -138.210792 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -505.118539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.118539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.927258 (E_RNA) where: Base-Base interactions energy: -371.800 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.525 local terms energy: -137.602399 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -519.954233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380306 (E_RNA) where: Base-Base interactions energy: -380.615 where: short stacking energy: -139.034 Base-Backbone interact. energy: 0.204 local terms energy: -140.969323 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -437.594085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.594085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.649426 (E_RNA) where: Base-Base interactions energy: -335.223 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.901 local terms energy: -119.524999 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 18.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -608.859932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.859932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.911192 (E_RNA) where: Base-Base interactions energy: -441.186 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.001 local terms energy: -167.723693 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -611.584813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.584813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.798618 (E_RNA) where: Base-Base interactions energy: -445.941 where: short stacking energy: -175.521 Base-Backbone interact. energy: -0.000 local terms energy: -165.857245 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -50.334 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -595.381487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.381487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519833 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.041 local terms energy: -164.198588 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -595.268912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.268912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755069 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.001 local terms energy: -162.945403 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -587.377969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.051693 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.001 local terms energy: -158.715983 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.991 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -573.187184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.187184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.491788 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.004 local terms energy: -150.562614 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -521.671413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.671413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.938961 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -143.801 Base-Backbone interact. energy: 2.813 local terms energy: -135.676068 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -39.616 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -504.450467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.450467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.751824 (E_RNA) where: Base-Base interactions energy: -379.535 where: short stacking energy: -142.452 Base-Backbone interact. energy: 2.441 local terms energy: -130.909981 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -495.767660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.767660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.701599 (E_RNA) where: Base-Base interactions energy: -365.971 where: short stacking energy: -129.214 Base-Backbone interact. energy: -0.054 local terms energy: -131.676895 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -440.378256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.378256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.861985 (E_RNA) where: Base-Base interactions energy: -347.409 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.048 local terms energy: -109.405335 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 16.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -610.340672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.340672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.456373 (E_RNA) where: Base-Base interactions energy: -445.220 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.005 local terms energy: -165.231169 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.989 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: 193 Temperature: 0.950000 Total energy: -605.281961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.453785 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.276 local terms energy: -162.794842 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -595.293967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.293967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705982 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.003 local terms energy: -155.922858 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -51.205 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: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -593.707146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.707146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090058 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.002 local terms energy: -160.573925 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -583.817520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.817520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.974242 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.002 local terms energy: -156.412768 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -533.714727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.106139 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.498 local terms energy: -139.077151 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -41.329 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: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -553.046554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.755162 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.006 local terms energy: -137.433189 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -507.608157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.608157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.319239 (E_RNA) where: Base-Base interactions energy: -383.629 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.338 local terms energy: -124.352051 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -481.157239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.157239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.349544 (E_RNA) where: Base-Base interactions energy: -361.457 where: short stacking energy: -130.949 Base-Backbone interact. energy: 1.694 local terms energy: -124.650676 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -446.747389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.747389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.362638 (E_RNA) where: Base-Base interactions energy: -342.225 where: short stacking energy: -133.978 Base-Backbone interact. energy: 8.991 local terms energy: -129.128569 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 15.615 (S_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: 194 Temperature: 0.900000 Total energy: -613.070875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.070875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.169607 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -174.283 Base-Backbone interact. energy: -0.003 local terms energy: -166.426447 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.593 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -599.182148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.494356 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.000 local terms energy: -165.450591 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -604.859549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.859549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.060285 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.162 local terms energy: -158.387437 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.597 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: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -593.362324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.362324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.785867 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.042 local terms energy: -163.110078 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -542.729625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.729625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.973261 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -151.520 Base-Backbone interact. energy: 0.040 local terms energy: -138.321729 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -570.183490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424840 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.003 local terms energy: -157.095215 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -577.683636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103136 (E_RNA) where: Base-Base interactions energy: -421.701 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.211 local terms energy: -156.190811 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.073 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -514.102108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.102108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.064921 (E_RNA) where: Base-Base interactions energy: -368.790 where: short stacking energy: -132.734 Base-Backbone interact. energy: -0.768 local terms energy: -145.506628 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -39.909 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: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -485.805766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.805766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.249034 (E_RNA) where: Base-Base interactions energy: -369.763 where: short stacking energy: -142.495 Base-Backbone interact. energy: 4.026 local terms energy: -123.685187 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -440.421157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.421157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.532845 (E_RNA) where: Base-Base interactions energy: -332.465 where: short stacking energy: -124.274 Base-Backbone interact. energy: 0.617 local terms energy: -128.685022 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 20.112 (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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -611.339633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.339633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.692987 (E_RNA) where: Base-Base interactions energy: -446.911 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.158 local terms energy: -164.624506 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -601.606647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.923090 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.001 local terms energy: -167.206869 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -589.061100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126870 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.213 local terms energy: -155.592799 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -602.737541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.737541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935684 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.042 local terms energy: -158.293183 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -543.945635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.945635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.322815 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -147.902 Base-Backbone interact. energy: -1.687 local terms energy: -145.344610 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -569.663384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096749 (E_RNA) where: Base-Base interactions energy: -416.367 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.042 local terms energy: -155.430332 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -566.628073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095088 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.002 local terms energy: -142.744250 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -51.877 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: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -502.907435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.907435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.943245 (E_RNA) where: Base-Base interactions energy: -380.663 where: short stacking energy: -142.230 Base-Backbone interact. energy: 0.158 local terms energy: -123.438430 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -488.005667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.005667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.149631 (E_RNA) where: Base-Base interactions energy: -362.687 where: short stacking energy: -132.713 Base-Backbone interact. energy: -1.007 local terms energy: -127.455790 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 3.144 (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: 195 Temperature: 1.350000 Total energy: -443.668189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.668189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.593289 (E_RNA) where: Base-Base interactions energy: -341.901 where: short stacking energy: -129.477 Base-Backbone interact. energy: 0.365 local terms energy: -119.057730 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 16.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -605.367196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.367196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.431189 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.041 local terms energy: -164.293223 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -613.290393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.290393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.816479 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.528 local terms energy: -172.604081 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.260 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: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -591.455317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.455317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826774 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.000 local terms energy: -155.041792 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -580.912047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104589 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.000 local terms energy: -150.866842 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -580.327056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.327056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500230 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.006 local terms energy: -151.946065 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -46.660 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: 196 Temperature: 1.150000 Total energy: -533.144894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.144894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859151 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -145.376 Base-Backbone interact. energy: 3.664 local terms energy: -146.397198 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -41.309 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -561.336905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.336905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.201903 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.001 local terms energy: -144.324532 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -48.951 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: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -479.593597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.593597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.757807 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -129.796 Base-Backbone interact. energy: 3.254 local terms energy: -123.011559 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 3.164 (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: 196 Temperature: 1.300000 Total energy: -475.467456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.467456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.755444 (E_RNA) where: Base-Base interactions energy: -350.541 where: short stacking energy: -133.393 Base-Backbone interact. energy: 2.757 local terms energy: -144.635769 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 16.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -471.154902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.154902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.886896 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -134.483 Base-Backbone interact. energy: -1.053 local terms energy: -113.481414 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -603.008618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.008618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412236 (E_RNA) where: Base-Base interactions energy: -442.617 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.001 local terms energy: -160.794207 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -49.880 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -590.874589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.874589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912502 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.003 local terms energy: -158.510813 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -604.791253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.791253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.958101 (E_RNA) where: Base-Base interactions energy: -447.069 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.001 local terms energy: -157.888609 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.156 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: 197 Temperature: 1.050000 Total energy: -590.932654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.932654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302721 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.005 local terms energy: -163.815175 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.236 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: 197 Temperature: 1.100000 Total energy: -584.900420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.900420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437271 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.123 local terms energy: -150.369661 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -579.331592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.331592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.701844 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.002 local terms energy: -144.769428 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -48.016 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -531.575708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.575708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.615322 (E_RNA) where: Base-Base interactions energy: -390.144 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.863 local terms energy: -141.608566 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -479.608883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.608883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.681019 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -145.521 Base-Backbone interact. energy: 1.047 local terms energy: -128.791592 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 16.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -488.013950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.013950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.949147 (E_RNA) where: Base-Base interactions energy: -381.925 where: short stacking energy: -141.229 Base-Backbone interact. energy: 2.853 local terms energy: -113.877935 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -465.841411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.841411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.925118 (E_RNA) where: Base-Base interactions energy: -358.194 where: short stacking energy: -132.023 Base-Backbone interact. energy: 1.121 local terms energy: -109.851614 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -609.445194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.445194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.537593 (E_RNA) where: Base-Base interactions energy: -450.548 where: short stacking energy: -177.944 Base-Backbone interact. energy: -0.122 local terms energy: -158.867314 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.806 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -597.607930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.887271 (E_RNA) where: Base-Base interactions energy: -439.038 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.046 local terms energy: -158.803552 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -592.735751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.874293 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.057 local terms energy: -165.764571 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.513 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -591.406503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.406503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.629369 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.001 local terms energy: -156.603744 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -585.243643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721379 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.000 local terms energy: -164.806041 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -574.143264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.143264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.508610 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.000 local terms energy: -146.555942 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -541.368982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.368982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364856 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -150.032 Base-Backbone interact. energy: 5.659 local terms energy: -154.565992 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -39.934 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -468.535397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.535397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.366565 (E_RNA) where: Base-Base interactions energy: -357.138 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.870 local terms energy: -126.358128 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 15.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -484.136190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.136190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.401930 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -126.579 Base-Backbone interact. energy: 0.343 local terms energy: -125.494144 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -495.686624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.686624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819214 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.408 local terms energy: -120.710443 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -608.981527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.981527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.132578 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -178.698 Base-Backbone interact. energy: -0.000 local terms energy: -165.066043 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -53.359 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -593.188415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580085 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.003 local terms energy: -155.378830 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -599.739777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068262 (E_RNA) where: Base-Base interactions energy: -434.803 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.000 local terms energy: -165.264754 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.270305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.771141 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.241 local terms energy: -160.178543 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -589.371427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.371427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711872 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.156 local terms energy: -147.357286 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.713 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: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -579.296815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.296815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.490507 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.011 local terms energy: -150.627277 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -50.603 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -535.280974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.041946 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.903 local terms energy: -145.872317 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -509.263990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.263990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.844554 (E_RNA) where: Base-Base interactions energy: -375.015 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.375 local terms energy: -138.454342 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -440.780363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.780363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.329674 (E_RNA) where: Base-Base interactions energy: -339.706 where: short stacking energy: -133.155 Base-Backbone interact. energy: 1.481 local terms energy: -122.477268 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 19.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -491.233087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.233087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.847896 (E_RNA) where: Base-Base interactions energy: -364.761 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.394 local terms energy: -128.757658 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -605.978653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175544 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.013 local terms energy: -164.815678 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.863 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -610.791098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.791098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.917117 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -175.450 Base-Backbone interact. energy: -0.000 local terms energy: -170.808125 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.350 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: 200 Temperature: 1.000000 Total energy: -598.032270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.032270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398607 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.324 local terms energy: -158.253788 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -587.222107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.222107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278904 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.005 local terms energy: -150.899274 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -597.372407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682690 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.000 local terms energy: -160.457438 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -581.402362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.749640 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.002 local terms energy: -149.515757 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -533.783925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.783925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.358429 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -153.821 Base-Backbone interact. energy: -1.981 local terms energy: -130.411522 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -528.494734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.494734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.066894 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -150.092 Base-Backbone interact. energy: 0.182 local terms energy: -126.292310 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -491.029574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.029574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.225514 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -140.022 Base-Backbone interact. energy: 0.324 local terms energy: -134.041494 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -449.253908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.253908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.445788 (E_RNA) where: Base-Base interactions energy: -349.372 where: short stacking energy: -132.356 Base-Backbone interact. energy: 0.393 local terms energy: -116.466746 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 16.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -609.443551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.628165 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.001 local terms energy: -169.747600 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.045 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -599.843082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674126 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.000 local terms energy: -170.123024 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -49.838 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -605.435867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.435867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680165 (E_RNA) where: Base-Base interactions energy: -443.361 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.001 local terms energy: -162.318311 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -584.776415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.776415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955471 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.001 local terms energy: -147.995666 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -50.244 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -584.935018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.935018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.405639 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.005 local terms energy: -155.710333 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.469 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: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -576.523016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807281 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.001 local terms energy: -142.126960 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -46.599 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: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -529.077710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.077710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.395719 (E_RNA) where: Base-Base interactions energy: -402.947 where: short stacking energy: -151.035 Base-Backbone interact. energy: 3.759 local terms energy: -130.207786 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -39.721 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -523.172162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.172162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.035093 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -144.789 Base-Backbone interact. energy: 1.111 local terms energy: -134.467013 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -469.378563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.378563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.768240 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.140 local terms energy: -107.856151 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -446.895643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.895643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.800418 (E_RNA) where: Base-Base interactions energy: -343.879 where: short stacking energy: -129.821 Base-Backbone interact. energy: -1.539 local terms energy: -122.813444 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 19.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -603.766112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.766112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993711 (E_RNA) where: Base-Base interactions energy: -443.063 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.006 local terms energy: -160.924890 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -595.769014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.769014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174145 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.001 local terms energy: -158.241433 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -593.473128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690192 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.001 local terms energy: -164.360173 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -596.248821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545797 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.001 local terms energy: -166.271825 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -595.040119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.040119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357549 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.000 local terms energy: -158.176098 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -586.631738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133463 (E_RNA) where: Base-Base interactions energy: -428.506 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.002 local terms energy: -158.625614 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -51.550 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -534.299176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.299176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.553063 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -145.264 Base-Backbone interact. energy: 0.575 local terms energy: -136.955795 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -502.041916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.041916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.603823 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -134.866 Base-Backbone interact. energy: 1.697 local terms energy: -132.568946 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -40.137 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: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -454.491159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.491159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.185611 (E_RNA) where: Base-Base interactions energy: -343.754 where: short stacking energy: -129.375 Base-Backbone interact. energy: -0.583 local terms energy: -114.848562 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 4.694 (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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -442.685150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.685150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.838946 (E_RNA) where: Base-Base interactions energy: -339.297 where: short stacking energy: -126.222 Base-Backbone interact. energy: 0.869 local terms energy: -116.411035 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -9.164 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 12.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -617.016087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.016087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.061334 (E_RNA) where: Base-Base interactions energy: -448.333 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.000 local terms energy: -168.727883 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -601.212605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.212605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372730 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.000 local terms energy: -169.104830 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.004 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -588.658982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.955289 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.171 local terms energy: -156.091991 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -592.790172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871220 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.129 local terms energy: -160.464003 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.526 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -589.137774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.411290 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.003 local terms energy: -157.632410 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -567.933063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.366563 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.059 local terms energy: -148.780130 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -545.392036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.392036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239992 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -155.462 Base-Backbone interact. energy: 2.143 local terms energy: -148.706868 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -513.774094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.774094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.022294 (E_RNA) where: Base-Base interactions energy: -372.760 where: short stacking energy: -138.632 Base-Backbone interact. energy: 0.204 local terms energy: -143.740765 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -485.348949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.628435 (E_RNA) where: Base-Base interactions energy: -357.627 where: short stacking energy: -132.214 Base-Backbone interact. energy: 2.521 local terms energy: -131.522803 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -451.137601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.137601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.541630 (E_RNA) where: Base-Base interactions energy: -337.231 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.736 local terms energy: -128.574653 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 15.404 (S_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: 204 Temperature: 0.900000 Total energy: -608.280037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.558390 (E_RNA) where: Base-Base interactions energy: -446.847 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.001 local terms energy: -161.710660 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -51.991 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -600.127337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.127337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.376413 (E_RNA) where: Base-Base interactions energy: -437.399 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.002 local terms energy: -162.975851 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -593.782385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.782385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919253 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.000 local terms energy: -165.124566 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -604.825688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.825688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.218239 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.004 local terms energy: -164.810162 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -588.097208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669471 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.003 local terms energy: -160.120750 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -568.411860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.411860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875003 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.016 local terms energy: -155.208662 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -517.424957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.424957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.734996 (E_RNA) where: Base-Base interactions energy: -382.835 where: short stacking energy: -140.630 Base-Backbone interact. energy: 1.176 local terms energy: -142.405101 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -524.330533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.330533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.322086 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.546 local terms energy: -139.676008 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.992 (S_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: 204 Temperature: 1.300000 Total energy: -485.462967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.462967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.532500 (E_RNA) where: Base-Base interactions energy: -369.712 where: short stacking energy: -134.990 Base-Backbone interact. energy: 4.095 local terms energy: -120.915929 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -437.887554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.887554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.349805 (E_RNA) where: Base-Base interactions energy: -333.287 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.228 local terms energy: -115.834624 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 11.462 (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: 205 Temperature: 0.900000 Total energy: -613.563967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.563967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.707551 (E_RNA) where: Base-Base interactions energy: -455.016 where: short stacking energy: -179.704 Base-Backbone interact. energy: -0.001 local terms energy: -158.691137 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.667458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178182 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.009 local terms energy: -165.503391 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.003 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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -591.157345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.157345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985342 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.003 local terms energy: -166.248793 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.799 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: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -592.541272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.984601 (E_RNA) where: Base-Base interactions energy: -439.007 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.001 local terms energy: -153.977446 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -587.041280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790971 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.006 local terms energy: -162.163270 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -521.064445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.064445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529925 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -142.852 Base-Backbone interact. energy: 1.572 local terms energy: -138.505066 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 2.465 (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: 205 Temperature: 1.200000 Total energy: -571.460019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.460019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.589808 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.045 local terms energy: -150.785493 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -516.199775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.344262 (E_RNA) where: Base-Base interactions energy: -379.847 where: short stacking energy: -144.847 Base-Backbone interact. energy: 3.522 local terms energy: -144.019052 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 4.144 (S_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: 205 Temperature: 1.300000 Total energy: -494.734277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.734277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.262348 (E_RNA) where: Base-Base interactions energy: -373.639 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.482 local terms energy: -122.141174 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -40.079 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: 205 Temperature: 1.350000 Total energy: -462.537628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.537628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.843350 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -135.155 Base-Backbone interact. energy: 1.425 local terms energy: -126.301581 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 15.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -608.329623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.329623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489206 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -176.114 Base-Backbone interact. energy: -0.002 local terms energy: -161.793878 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.663 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: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -595.862197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038566 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.001 local terms energy: -160.276795 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -598.346136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.346136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491985 (E_RNA) where: Base-Base interactions energy: -437.066 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.000 local terms energy: -161.425420 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -584.851917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.851917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.952976 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.015 local terms energy: -152.263869 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -592.485069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.485069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058214 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.648 local terms energy: -155.625191 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -525.764915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.764915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.788479 (E_RNA) where: Base-Base interactions energy: -379.891 where: short stacking energy: -135.843 Base-Backbone interact. energy: -1.076 local terms energy: -149.825512 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 5.024 (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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -564.453743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.453743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833177 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.008 local terms energy: -151.710269 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.424 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -506.838856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.838856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.707398 (E_RNA) where: Base-Base interactions energy: -373.413 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.871 local terms energy: -133.423695 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -500.093807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.093807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.737279 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -128.498 Base-Backbone interact. energy: 0.706 local terms energy: -134.490645 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -440.544497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.544497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.070930 (E_RNA) where: Base-Base interactions energy: -339.054 where: short stacking energy: -125.536 Base-Backbone interact. energy: -0.601 local terms energy: -120.416184 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 19.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -616.119106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.119106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.350737 (E_RNA) where: Base-Base interactions energy: -445.937 where: short stacking energy: -176.637 Base-Backbone interact. energy: -0.002 local terms energy: -170.411939 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -53.312 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: 207 Temperature: 0.950000 Total energy: -618.549861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.549861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.083664 (E_RNA) where: Base-Base interactions energy: -448.739 where: short stacking energy: -176.975 Base-Backbone interact. energy: -0.042 local terms energy: -170.303517 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -597.373281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.373281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.661058 (E_RNA) where: Base-Base interactions energy: -437.266 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.000 local terms energy: -160.395061 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -591.034539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.034539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.392324 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.240 local terms energy: -163.440454 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -585.136184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.136184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.589999 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.002 local terms energy: -159.433210 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -569.108236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.679453 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.008 local terms energy: -149.992544 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -501.029468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.029468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.289656 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -134.371 Base-Backbone interact. energy: -0.167 local terms energy: -132.383503 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -512.141118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.141118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.092300 (E_RNA) where: Base-Base interactions energy: -374.175 where: short stacking energy: -143.837 Base-Backbone interact. energy: 5.114 local terms energy: -144.030731 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -39.907 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: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -497.866299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.866299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.474632 (E_RNA) where: Base-Base interactions energy: -369.913 where: short stacking energy: -135.500 Base-Backbone interact. energy: -1.042 local terms energy: -128.519318 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -443.193860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.193860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.045772 (E_RNA) where: Base-Base interactions energy: -331.192 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.387 local terms energy: -130.467608 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 18.852 (S_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: 208 Temperature: 0.900000 Total energy: -602.818250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922464 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.001 local terms energy: -157.673236 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -49.591 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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -602.569101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.569101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.775209 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.041 local terms energy: -163.739048 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -597.515895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.515895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.585175 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.042 local terms energy: -155.004770 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.027 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -583.035868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.047742 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.015 local terms energy: -155.247007 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -592.869452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263678 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.000 local terms energy: -163.629709 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -575.723730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107229 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.006 local terms energy: -145.626409 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -516.501179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.501179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.651245 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -137.278 Base-Backbone interact. energy: 0.451 local terms energy: -135.274704 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -510.432278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279024 (E_RNA) where: Base-Base interactions energy: -376.152 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.739 local terms energy: -135.525523 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -499.898111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.898111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810980 (E_RNA) where: Base-Base interactions energy: -380.840 where: short stacking energy: -145.886 Base-Backbone interact. energy: -1.074 local terms energy: -118.896727 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -426.789505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.789505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.272546 (E_RNA) where: Base-Base interactions energy: -324.718 where: short stacking energy: -125.050 Base-Backbone interact. energy: 0.820 local terms energy: -119.374235 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 16.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.646981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.646981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.762301 (E_RNA) where: Base-Base interactions energy: -448.380 where: short stacking energy: -176.141 Base-Backbone interact. energy: -0.290 local terms energy: -162.092080 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -598.373373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.373373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.596716 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.123 local terms energy: -158.043501 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.082 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -595.359458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.359458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640355 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.003 local terms energy: -163.527119 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -588.724454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.237944 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.004 local terms energy: -153.192847 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -588.398773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728990 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.001 local terms energy: -164.048429 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.038 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: 209 Temperature: 1.150000 Total energy: -539.034030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803812 (E_RNA) where: Base-Base interactions energy: -398.719 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.608 local terms energy: -140.476180 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -563.547015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.547015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723758 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.047 local terms energy: -132.863444 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -519.299283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.299283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.109528 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -142.213 Base-Backbone interact. energy: 0.495 local terms energy: -137.805016 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -502.810560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.810560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645972 (E_RNA) where: Base-Base interactions energy: -382.604 where: short stacking energy: -134.484 Base-Backbone interact. energy: -0.187 local terms energy: -120.855231 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -416.329759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.329759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.422922 (E_RNA) where: Base-Base interactions energy: -313.903 where: short stacking energy: -122.130 Base-Backbone interact. energy: 0.449 local terms energy: -117.968948 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 15.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -608.092335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.092335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.485602 (E_RNA) where: Base-Base interactions energy: -446.156 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.122 local terms energy: -162.207709 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -604.496670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.729289 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.001 local terms energy: -167.460719 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -590.723787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951089 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.005 local terms energy: -157.741974 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.105 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -590.002079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.002079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.200634 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.001 local terms energy: -162.646274 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -589.084890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522913 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.002 local terms energy: -151.316236 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.968 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -529.234883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.234883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.640157 (E_RNA) where: Base-Base interactions energy: -393.336 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.442 local terms energy: -135.861928 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -38.480 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -564.642515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069992 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.589 local terms energy: -156.081160 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -501.150226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.150226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.026229 (E_RNA) where: Base-Base interactions energy: -377.555 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.693 local terms energy: -127.778107 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 4.876 (S_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: 210 Temperature: 1.300000 Total energy: -498.907762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.907762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.909589 (E_RNA) where: Base-Base interactions energy: -377.197 where: short stacking energy: -134.490 Base-Backbone interact. energy: 3.522 local terms energy: -126.235249 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -403.045076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.045076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.654012 (E_RNA) where: Base-Base interactions energy: -301.355 where: short stacking energy: -109.231 Base-Backbone interact. energy: -0.771 local terms energy: -113.528144 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 12.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -609.589455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.589455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.806687 (E_RNA) where: Base-Base interactions energy: -442.177 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.049 local terms energy: -167.581392 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -597.036100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.036100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266372 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.001 local terms energy: -163.228907 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -601.992839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.992839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.344611 (E_RNA) where: Base-Base interactions energy: -444.625 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.042 local terms energy: -157.677923 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.052 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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -596.141229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275894 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.001 local terms energy: -154.277848 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -589.874632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.091593 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.042 local terms energy: -163.491870 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.462 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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -567.741909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.741909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973855 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.006 local terms energy: -152.993139 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.097 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -520.717285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.717285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.426234 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -134.005 Base-Backbone interact. energy: 2.641 local terms energy: -149.357544 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -509.960865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.960865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.161091 (E_RNA) where: Base-Base interactions energy: -386.542 where: short stacking energy: -137.982 Base-Backbone interact. energy: 1.417 local terms energy: -125.036104 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -507.075957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.075957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.314816 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -141.530 Base-Backbone interact. energy: 8.243 local terms energy: -135.972251 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -416.851854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.851854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.536006 (E_RNA) where: Base-Base interactions energy: -319.053 where: short stacking energy: -121.293 Base-Backbone interact. energy: 0.331 local terms energy: -116.813753 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 18.684 (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: 212 Temperature: 0.900000 Total energy: -607.190798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.190798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500900 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.088 local terms energy: -164.789782 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -50.937 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.708622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834457 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.157 local terms energy: -160.503215 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -51.357 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: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -597.374423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.865466 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.001 local terms energy: -161.492203 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.779 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: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -593.178664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501446 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.001 local terms energy: -160.305986 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.769 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -581.899751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554510 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.335 local terms energy: -158.492720 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -561.305054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.305054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.558736 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.002 local terms energy: -149.748390 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -524.780563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.780563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.959145 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -144.095 Base-Backbone interact. energy: 6.181 local terms energy: -134.859416 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -41.165 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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -516.868287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.868287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.342313 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.557 local terms energy: -125.432360 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -35.511 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -495.190836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.190836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.116305 (E_RNA) where: Base-Base interactions energy: -367.872 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.684 local terms energy: -127.559985 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -428.035325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.035325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.662214 (E_RNA) where: Base-Base interactions energy: -329.941 where: short stacking energy: -126.421 Base-Backbone interact. energy: 0.051 local terms energy: -111.772349 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 13.627 (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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -601.691152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.691152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.768118 (E_RNA) where: Base-Base interactions energy: -444.154 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.001 local terms energy: -157.612960 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -601.216198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.216198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282922 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.004 local terms energy: -161.421282 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -589.797784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.797784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.253191 (E_RNA) where: Base-Base interactions energy: -433.394 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.000 local terms energy: -156.859031 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.406 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: 213 Temperature: 1.050000 Total energy: -592.432742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.671638 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.042 local terms energy: -162.839629 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -590.852855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.852855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593728 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.003 local terms energy: -155.155170 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -51.403 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -580.457631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.457631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630665 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.002 local terms energy: -154.213030 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -517.126378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.126378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.092963 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.556 local terms energy: -141.791093 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -530.750664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.750664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.504137 (E_RNA) where: Base-Base interactions energy: -397.522 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.929 local terms energy: -133.053233 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -41.035 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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -504.231016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.231016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839646 (E_RNA) where: Base-Base interactions energy: -383.070 where: short stacking energy: -147.551 Base-Backbone interact. energy: -0.172 local terms energy: -122.597371 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -414.498111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.498111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.543167 (E_RNA) where: Base-Base interactions energy: -323.214 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.583 local terms energy: -106.746312 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 16.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -610.325604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.325604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.332357 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.001 local terms energy: -165.915054 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -604.019634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.019634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475203 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.002 local terms energy: -170.088230 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -52.296 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -589.137361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303200 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.004 local terms energy: -155.165294 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -592.712144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849173 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.001 local terms energy: -156.166322 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.726 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -577.419079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.723466 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.004 local terms energy: -146.001045 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -47.733 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: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -574.672560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823751 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.002 local terms energy: -148.663532 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -515.893573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.893573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.220707 (E_RNA) where: Base-Base interactions energy: -373.984 where: short stacking energy: -141.713 Base-Backbone interact. energy: 3.694 local terms energy: -146.930960 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -510.542338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.542338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.728037 (E_RNA) where: Base-Base interactions energy: -380.394 where: short stacking energy: -140.776 Base-Backbone interact. energy: -1.885 local terms energy: -131.231142 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -432.576211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.576211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.365571 (E_RNA) where: Base-Base interactions energy: -321.603 where: short stacking energy: -120.633 Base-Backbone interact. energy: -1.060 local terms energy: -125.850910 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 14.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -511.475047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.475047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.975393 (E_RNA) where: Base-Base interactions energy: -389.462 where: short stacking energy: -144.689 Base-Backbone interact. energy: 0.679 local terms energy: -123.191720 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -39.228 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -604.383824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.383824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658764 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.002 local terms energy: -163.547384 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -49.700 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: 215 Temperature: 0.950000 Total energy: -595.997823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.997823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.096587 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.124 local terms energy: -160.355733 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -598.554426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.554426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.032872 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.863 local terms energy: -165.783198 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.159 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: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -586.322591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.322591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.505372 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.003 local terms energy: -161.087568 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.239 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -575.687592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309019 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.024 local terms energy: -152.949468 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -569.591844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.055340 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.011 local terms energy: -148.014460 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -518.231808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.231808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.067747 (E_RNA) where: Base-Base interactions energy: -385.067 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.511 local terms energy: -133.489674 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.882 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -520.918303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.918303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103195 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.301 local terms energy: -130.546025 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -434.847315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.847315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.628316 (E_RNA) where: Base-Base interactions energy: -326.338 where: short stacking energy: -124.250 Base-Backbone interact. energy: -1.248 local terms energy: -123.699176 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 14.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -505.120309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.120309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.974559 (E_RNA) where: Base-Base interactions energy: -377.192 where: short stacking energy: -139.025 Base-Backbone interact. energy: 2.017 local terms energy: -130.799601 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -42.977 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: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -601.247413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.247413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301649 (E_RNA) where: Base-Base interactions energy: -442.650 where: short stacking energy: -173.709 Base-Backbone interact. energy: -0.575 local terms energy: -158.076091 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -600.883316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.024275 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.002 local terms energy: -164.698330 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -592.216157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.216157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621289 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.284 local terms energy: -158.446951 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.083 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -589.564256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.564256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.823680 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.124 local terms energy: -157.404812 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -48.293 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -577.451909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.451909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.442911 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.165 local terms energy: -149.666754 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -564.290910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.290910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.611724 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.008 local terms energy: -150.458906 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -47.061 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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -517.889617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.889617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.858987 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.706 local terms energy: -133.386303 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -512.801250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.801250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.178903 (E_RNA) where: Base-Base interactions energy: -391.140 where: short stacking energy: -143.395 Base-Backbone interact. energy: 3.545 local terms energy: -125.583897 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -38.260 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -515.520387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.520387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.467104 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -148.571 Base-Backbone interact. energy: 3.693 local terms energy: -124.559760 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -458.081031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.081031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.893013 (E_RNA) where: Base-Base interactions energy: -353.766 where: short stacking energy: -129.262 Base-Backbone interact. energy: -0.093 local terms energy: -119.783602 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 14.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.478456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.478456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558760 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.003 local terms energy: -163.879016 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -602.573804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.573804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.010169 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.241 local terms energy: -166.629521 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -52.985 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: 217 Temperature: 1.000000 Total energy: -590.806573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.806573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304778 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.013 local terms energy: -159.081390 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -601.344201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.344201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715587 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.001 local terms energy: -154.815671 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -584.499525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.014634 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.006 local terms energy: -155.893971 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -560.047858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.609046 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.001 local terms energy: -147.865392 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -528.253788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.253788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.114218 (E_RNA) where: Base-Base interactions energy: -391.730 where: short stacking energy: -144.889 Base-Backbone interact. energy: 0.021 local terms energy: -137.567548 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.860 (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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -515.841241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.841241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.445506 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -140.033 Base-Backbone interact. energy: 0.170 local terms energy: -138.995411 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -487.593783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.593783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.614835 (E_RNA) where: Base-Base interactions energy: -356.973 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.794 local terms energy: -132.847124 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 3.021 (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: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -426.637952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.637952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.136400 (E_RNA) where: Base-Base interactions energy: -332.396 where: short stacking energy: -122.827 Base-Backbone interact. energy: 0.224 local terms energy: -117.425697 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 21.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -602.558427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.883024 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.124 local terms energy: -163.697693 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -48.852 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -594.647623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.647623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.792178 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.002 local terms energy: -158.220937 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.764 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: 218 Temperature: 1.000000 Total energy: -591.924011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.720537 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.001 local terms energy: -161.252113 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -591.628956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.628956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.039227 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.005 local terms energy: -163.376221 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -52.476 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -566.364385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617414 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.001 local terms energy: -137.763053 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -47.770 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: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -570.924609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.924609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.185617 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.281 local terms energy: -143.710197 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -523.289026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.289026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.562196 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -139.944 Base-Backbone interact. energy: -0.150 local terms energy: -136.012655 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -505.601262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.601262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.220609 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -141.976 Base-Backbone interact. energy: 0.303 local terms energy: -121.866356 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -498.227353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.227353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.557107 (E_RNA) where: Base-Base interactions energy: -365.913 where: short stacking energy: -138.292 Base-Backbone interact. energy: 0.258 local terms energy: -138.902538 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 6.330 (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: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -458.816571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.816571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.183689 (E_RNA) where: Base-Base interactions energy: -339.852 where: short stacking energy: -132.102 Base-Backbone interact. energy: 0.905 local terms energy: -135.949337 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 15.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -618.440491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.440491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.598283 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.001 local terms energy: -175.161889 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -52.899 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: 219 Temperature: 0.950000 Total energy: -601.026944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.026944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.352958 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.001 local terms energy: -163.282138 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -599.580611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.580611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.730278 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.122 local terms energy: -159.642427 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -590.504777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.744415 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.216 local terms energy: -159.025951 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -578.537068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.537068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613110 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.006 local terms energy: -153.676328 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -52.476 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -572.865682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095874 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.002 local terms energy: -155.953493 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -520.967299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.967299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.516731 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -143.750 Base-Backbone interact. energy: 0.842 local terms energy: -133.308626 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -38.408 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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -507.793478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.793478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.945106 (E_RNA) where: Base-Base interactions energy: -375.592 where: short stacking energy: -138.401 Base-Backbone interact. energy: 0.411 local terms energy: -134.764625 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -514.557815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.557815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.857572 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -135.349 Base-Backbone interact. energy: 3.768 local terms energy: -131.592393 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -441.521735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.521735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.937162 (E_RNA) where: Base-Base interactions energy: -335.141 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.014 local terms energy: -124.781852 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 18.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -613.332631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.332631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.609030 (E_RNA) where: Base-Base interactions energy: -442.205 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.001 local terms energy: -171.402968 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.487 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: 220 Temperature: 0.950000 Total energy: -597.057482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.204665 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.005 local terms energy: -158.388597 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.189 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: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -599.023523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.023523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254427 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.001 local terms energy: -155.441575 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -588.494344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658879 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.290 local terms energy: -158.054099 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -588.736532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.736532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853243 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.000 local terms energy: -150.759918 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -575.104071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.104071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.553127 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.196 local terms energy: -159.423019 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -538.186767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.186767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.550635 (E_RNA) where: Base-Base interactions energy: -398.273 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.711 local terms energy: -139.566490 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -40.599 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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -499.949901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.949901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.155621 (E_RNA) where: Base-Base interactions energy: -363.841 where: short stacking energy: -138.809 Base-Backbone interact. energy: -1.399 local terms energy: -136.915297 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -36.554 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: 220 Temperature: 1.300000 Total energy: -441.705054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.705054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.816834 (E_RNA) where: Base-Base interactions energy: -328.891 where: short stacking energy: -127.845 Base-Backbone interact. energy: -0.012 local terms energy: -127.913864 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 15.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -507.977470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.977470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.523104 (E_RNA) where: Base-Base interactions energy: -382.202 where: short stacking energy: -140.922 Base-Backbone interact. energy: 1.646 local terms energy: -128.966820 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -611.364098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.364098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.451106 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.001 local terms energy: -169.286965 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.906 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -599.611602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.611602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.894035 (E_RNA) where: Base-Base interactions energy: -439.045 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.002 local terms energy: -160.846760 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -590.577148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.577148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.783399 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.001 local terms energy: -156.910618 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -587.253234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.253234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476818 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.001 local terms energy: -154.185532 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -51.975 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -579.704456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.704456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.008344 (E_RNA) where: Base-Base interactions energy: -440.343 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.007 local terms energy: -139.658845 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.500 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -572.642502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125547 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.002 local terms energy: -152.050113 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -47.621 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -525.408008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.408008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.093333 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -149.303 Base-Backbone interact. energy: 0.465 local terms energy: -126.878341 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -525.447683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.447683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.992435 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.411 local terms energy: -146.390637 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -456.967743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.967743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.760820 (E_RNA) where: Base-Base interactions energy: -352.010 where: short stacking energy: -134.074 Base-Backbone interact. energy: 1.455 local terms energy: -122.205903 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 15.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -497.035114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.035114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.876524 (E_RNA) where: Base-Base interactions energy: -366.146 where: short stacking energy: -133.861 Base-Backbone interact. energy: 4.301 local terms energy: -136.689488 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -606.548612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785242 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.001 local terms energy: -164.475450 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.850301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.850301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.063727 (E_RNA) where: Base-Base interactions energy: -440.087 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.001 local terms energy: -164.975697 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -597.921064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.921064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.174624 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.001 local terms energy: -162.261376 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -594.096994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.096994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.319615 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.017 local terms energy: -151.444397 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -581.318222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.493629 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.001 local terms energy: -150.210917 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.398 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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -582.676322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.119655 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.001 local terms energy: -157.716013 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -511.155181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.155181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.563590 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -137.796 Base-Backbone interact. energy: 0.341 local terms energy: -139.526646 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -522.363045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.363045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.766134 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.208 local terms energy: -135.140843 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -496.467633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.467633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.657650 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -146.505 Base-Backbone interact. energy: 2.149 local terms energy: -108.353210 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -457.169557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.169557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.286455 (E_RNA) where: Base-Base interactions energy: -350.423 where: short stacking energy: -140.358 Base-Backbone interact. energy: 0.813 local terms energy: -120.675949 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 13.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -614.017051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.017051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.063311 (E_RNA) where: Base-Base interactions energy: -451.481 where: short stacking energy: -174.865 Base-Backbone interact. energy: -0.012 local terms energy: -162.570908 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -600.653254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.653254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.773040 (E_RNA) where: Base-Base interactions energy: -446.355 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.003 local terms energy: -154.498802 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -600.371061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.371061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.521682 (E_RNA) where: Base-Base interactions energy: -438.573 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.002 local terms energy: -161.946236 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -590.487396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.487396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908405 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.001 local terms energy: -152.906977 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -572.932665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.932665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.311571 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.006 local terms energy: -151.553722 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -579.568002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874719 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.005 local terms energy: -149.021105 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -504.891124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.891124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.577220 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -140.942 Base-Backbone interact. energy: 4.261 local terms energy: -132.624779 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 1.686 (S_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: 223 Temperature: 1.250000 Total energy: -507.203513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.203513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.633811 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -144.343 Base-Backbone interact. energy: 0.477 local terms energy: -134.851725 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.242 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -497.900165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.900165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.835024 (E_RNA) where: Base-Base interactions energy: -368.295 where: short stacking energy: -138.420 Base-Backbone interact. energy: 3.818 local terms energy: -134.358506 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -40.118 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: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -439.931280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.931280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.032876 (E_RNA) where: Base-Base interactions energy: -337.910 where: short stacking energy: -126.316 Base-Backbone interact. energy: 1.606 local terms energy: -118.728325 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 15.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -608.835434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.835434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.303462 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.003 local terms energy: -169.379196 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -607.516023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.516023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.607446 (E_RNA) where: Base-Base interactions energy: -446.407 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.005 local terms energy: -162.119101 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -599.571723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.571723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724171 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.044 local terms energy: -157.431225 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -50.300 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: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -587.207444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.207444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.344408 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.628 local terms energy: -155.052292 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -47.729 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -590.498818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.498818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.784287 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.001 local terms energy: -161.502489 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -571.297400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.297400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538046 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.012 local terms energy: -144.917734 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -528.875890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.875890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.664411 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -145.732 Base-Backbone interact. energy: 0.433 local terms energy: -137.277871 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -501.840086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.840086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.216118 (E_RNA) where: Base-Base interactions energy: -364.075 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.371 local terms energy: -138.770422 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -488.473928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.473928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.204660 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -143.020 Base-Backbone interact. energy: 1.037 local terms energy: -121.577286 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -454.168454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.168454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.727700 (E_RNA) where: Base-Base interactions energy: -347.748 where: short stacking energy: -132.917 Base-Backbone interact. energy: 0.695 local terms energy: -121.674432 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 14.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -610.646802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.646802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070033 (E_RNA) where: Base-Base interactions energy: -447.225 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.158 local terms energy: -163.686588 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -603.499018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.587347 (E_RNA) where: Base-Base interactions energy: -434.502 where: short stacking energy: -169.955 Base-Backbone interact. energy: 0.014 local terms energy: -169.347796 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -592.846328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.041844 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.279 local terms energy: -155.080906 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -599.418082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649046 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.001 local terms energy: -168.724841 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -583.453259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853378 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.041 local terms energy: -153.104494 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -572.100986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197925 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -155.722 Base-Backbone interact. energy: 0.646 local terms energy: -153.644013 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.315 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: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -523.305393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.305393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.250476 (E_RNA) where: Base-Base interactions energy: -393.331 where: short stacking energy: -150.140 Base-Backbone interact. energy: 1.064 local terms energy: -131.983727 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -38.074 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: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -513.786928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.786928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.301643 (E_RNA) where: Base-Base interactions energy: -367.627 where: short stacking energy: -139.135 Base-Backbone interact. energy: 5.640 local terms energy: -152.314016 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -492.465573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.465573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.882362 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -146.138 Base-Backbone interact. energy: -0.243 local terms energy: -121.011998 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -471.038823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.038823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.627509 (E_RNA) where: Base-Base interactions energy: -356.196 where: short stacking energy: -133.687 Base-Backbone interact. energy: 0.065 local terms energy: -133.497103 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 18.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -606.127611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.127611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525848 (E_RNA) where: Base-Base interactions energy: -443.946 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.001 local terms energy: -162.578389 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -50.117 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -601.458366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.458366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.708713 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.163 local terms energy: -163.215716 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -591.589755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.589755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.630574 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.047 local terms energy: -156.756441 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -49.827 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: 226 Temperature: 1.050000 Total energy: -590.299845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675291 (E_RNA) where: Base-Base interactions energy: -445.071 where: short stacking energy: -176.099 Base-Backbone interact. energy: -0.001 local terms energy: -145.603245 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -574.093534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.093534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475769 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.004 local terms energy: -152.686224 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.726 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -568.324017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.518163 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.001 local terms energy: -150.824759 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -48.815 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -520.949813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.949813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.288956 (E_RNA) where: Base-Base interactions energy: -391.465 where: short stacking energy: -144.185 Base-Backbone interact. energy: 1.789 local terms energy: -132.293509 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -518.493874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.493874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.820757 (E_RNA) where: Base-Base interactions energy: -387.841 where: short stacking energy: -145.943 Base-Backbone interact. energy: 0.968 local terms energy: -131.947565 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -490.603425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.603425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.491936 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -140.494 Base-Backbone interact. energy: -0.092 local terms energy: -109.302080 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -11.194 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -462.998801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.998801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.952008 (E_RNA) where: Base-Base interactions energy: -348.494 where: short stacking energy: -123.396 Base-Backbone interact. energy: -0.468 local terms energy: -128.966216 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 13.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -615.843967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.843967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.925913 (E_RNA) where: Base-Base interactions energy: -442.597 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.122 local terms energy: -173.207137 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -51.273 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: 227 Temperature: 0.950000 Total energy: -607.175310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.175310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289907 (E_RNA) where: Base-Base interactions energy: -446.601 where: short stacking energy: -177.124 Base-Backbone interact. energy: -0.212 local terms energy: -160.477549 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -601.490231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.490231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734501 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.007 local terms energy: -165.495595 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -594.426753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709752 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.004 local terms energy: -162.001200 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.938 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -569.003397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.003397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136075 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.003 local terms energy: -153.554490 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -576.495981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.808215 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.004 local terms energy: -154.788587 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.099 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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -532.869752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.869752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184690 (E_RNA) where: Base-Base interactions energy: -396.473 where: short stacking energy: -148.343 Base-Backbone interact. energy: 2.172 local terms energy: -139.960073 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -497.744155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.744155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.737126 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -130.179 Base-Backbone interact. energy: -0.038 local terms energy: -142.238388 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -470.584265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.584265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.799588 (E_RNA) where: Base-Base interactions energy: -349.529 where: short stacking energy: -124.495 Base-Backbone interact. energy: -0.022 local terms energy: -123.248364 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -463.912364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.912364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.151697 (E_RNA) where: Base-Base interactions energy: -344.597 where: short stacking energy: -128.203 Base-Backbone interact. energy: -0.356 local terms energy: -135.488849 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 16.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.634370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.162670 (E_RNA) where: Base-Base interactions energy: -447.527 where: short stacking energy: -175.702 Base-Backbone interact. energy: -0.002 local terms energy: -158.633574 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -603.626410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.626410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.717222 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.002 local terms energy: -163.557697 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -600.197317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.197317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497895 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -173.506 Base-Backbone interact. energy: 1.304 local terms energy: -165.952388 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -51.357 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: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -593.108171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.307537 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.003 local terms energy: -162.126033 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -578.960597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.960597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235996 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.010 local terms energy: -161.606578 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -577.986874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099531 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.002 local terms energy: -159.699166 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -527.662358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.662358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.307568 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -142.496 Base-Backbone interact. energy: 0.488 local terms energy: -135.641851 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -506.976473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.976473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.604002 (E_RNA) where: Base-Base interactions energy: -371.694 where: short stacking energy: -132.075 Base-Backbone interact. energy: 0.290 local terms energy: -136.200095 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -484.521793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.521793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.806505 (E_RNA) where: Base-Base interactions energy: -362.236 where: short stacking energy: -141.445 Base-Backbone interact. energy: 0.230 local terms energy: -125.801137 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -468.583464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.583464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.646243 (E_RNA) where: Base-Base interactions energy: -370.087 where: short stacking energy: -141.868 Base-Backbone interact. energy: 3.884 local terms energy: -118.443218 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 16.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -607.373551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.373551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446923 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.004 local terms energy: -163.748550 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -613.083022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.083022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.251766 (E_RNA) where: Base-Base interactions energy: -442.242 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.001 local terms energy: -171.008972 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -601.457199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557712 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.003 local terms energy: -160.392679 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -587.570445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260792 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.001 local terms energy: -162.602963 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -584.941161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.941161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.159026 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -155.598146 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -527.172240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.172240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.673958 (E_RNA) where: Base-Base interactions energy: -394.648 where: short stacking energy: -144.050 Base-Backbone interact. energy: 1.086 local terms energy: -135.459867 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -570.969442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206031 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.001 local terms energy: -140.863311 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -496.315050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.668828 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.004 local terms energy: -131.562304 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -497.104508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.104508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.111915 (E_RNA) where: Base-Base interactions energy: -370.947 where: short stacking energy: -138.883 Base-Backbone interact. energy: 3.144 local terms energy: -130.308773 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -456.783340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.783340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.634196 (E_RNA) where: Base-Base interactions energy: -366.603 where: short stacking energy: -140.592 Base-Backbone interact. energy: 3.422 local terms energy: -113.453266 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 19.851 (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: 230 Temperature: 0.900000 Total energy: -613.588089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.588089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.755220 (E_RNA) where: Base-Base interactions energy: -443.643 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.282 local terms energy: -169.830559 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -604.249577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.249577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.448159 (E_RNA) where: Base-Base interactions energy: -437.607 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.000 local terms energy: -166.841148 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -594.914200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162514 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.005 local terms energy: -168.103091 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -581.798160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.135342 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.008 local terms energy: -159.118427 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.267 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -581.903435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.903435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997281 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.000 local terms energy: -148.289841 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -521.544772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.544772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.791900 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -146.961 Base-Backbone interact. energy: 0.608 local terms energy: -137.253026 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -572.414258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.414258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737167 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.001 local terms energy: -146.115080 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -47.745 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -502.808697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.808697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.012841 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -140.087 Base-Backbone interact. energy: 0.461 local terms energy: -127.323391 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -492.741701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.741701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894367 (E_RNA) where: Base-Base interactions energy: -355.639 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.604 local terms energy: -137.651272 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -455.436997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.436997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.548702 (E_RNA) where: Base-Base interactions energy: -351.280 where: short stacking energy: -136.513 Base-Backbone interact. energy: -0.505 local terms energy: -119.763803 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 16.112 (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: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -610.843342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.081284 (E_RNA) where: Base-Base interactions energy: -445.864 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.001 local terms energy: -165.215868 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.063 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: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -599.784723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.784723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005732 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.001 local terms energy: -163.072317 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.269 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -592.617402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107013 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.041 local terms energy: -163.002307 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -587.380684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899541 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.018 local terms energy: -149.740229 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -582.912588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.292289 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.001 local terms energy: -156.479612 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.413 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: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -573.728192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243882 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.005 local terms energy: -157.523883 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -525.024970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.024970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.102277 (E_RNA) where: Base-Base interactions energy: -391.590 where: short stacking energy: -146.782 Base-Backbone interact. energy: 2.310 local terms energy: -137.845875 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -509.765462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.765462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.992836 (E_RNA) where: Base-Base interactions energy: -378.267 where: short stacking energy: -139.892 Base-Backbone interact. energy: -0.391 local terms energy: -132.335136 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -509.764931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.764931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.333354 (E_RNA) where: Base-Base interactions energy: -391.228 where: short stacking energy: -142.942 Base-Backbone interact. energy: 2.287 local terms energy: -121.392882 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -457.819621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.819621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.213841 (E_RNA) where: Base-Base interactions energy: -361.491 where: short stacking energy: -139.156 Base-Backbone interact. energy: 0.062 local terms energy: -112.145729 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 15.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -608.552677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.552677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.828919 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -172.023 Base-Backbone interact. energy: 1.149 local terms energy: -171.483922 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -599.892922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947689 (E_RNA) where: Base-Base interactions energy: -441.148 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.016 local terms energy: -158.783584 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.866 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -595.952130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.952130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.978419 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.017 local terms energy: -157.376649 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -588.953008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.953008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199697 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -159.089297 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -582.366173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.366173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807685 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.009 local terms energy: -153.481475 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -567.979171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.979171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.256700 (E_RNA) where: Base-Base interactions energy: -417.967 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.122 local terms energy: -150.167095 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -519.471640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.471640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856802 (E_RNA) where: Base-Base interactions energy: -391.323 where: short stacking energy: -141.830 Base-Backbone interact. energy: -0.090 local terms energy: -128.443952 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -514.312460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.312460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942909 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -142.445 Base-Backbone interact. energy: 1.205 local terms energy: -132.612372 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -458.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.637340 (E_RNA) where: Base-Base interactions energy: -349.603 where: short stacking energy: -134.155 Base-Backbone interact. energy: 1.027 local terms energy: -124.205733 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 14.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -489.728237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.728237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.857759 (E_RNA) where: Base-Base interactions energy: -365.605 where: short stacking energy: -135.848 Base-Backbone interact. energy: 1.578 local terms energy: -126.830817 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -607.760637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.760637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.197046 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.002 local terms energy: -166.037996 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -605.317099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.317099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.463732 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.001 local terms energy: -166.404762 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -597.679946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000500 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.001 local terms energy: -161.606598 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -51.351 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -589.603933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.603933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067427 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.001 local terms energy: -154.459972 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -592.262114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.262114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431775 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.001 local terms energy: -155.559477 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -531.796217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.796217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.053727 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.095 local terms energy: -138.460871 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -558.446442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.647742 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.127 local terms energy: -141.723011 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -48.641 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: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -530.680643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.680643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.117640 (E_RNA) where: Base-Base interactions energy: -395.810 where: short stacking energy: -150.831 Base-Backbone interact. energy: 2.447 local terms energy: -137.754604 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -451.336389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.336389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.655934 (E_RNA) where: Base-Base interactions energy: -347.384 where: short stacking energy: -133.311 Base-Backbone interact. energy: 2.620 local terms energy: -123.892154 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 17.320 (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: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -484.226010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.226010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660412 (E_RNA) where: Base-Base interactions energy: -353.843 where: short stacking energy: -132.157 Base-Backbone interact. energy: -0.525 local terms energy: -134.292579 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. 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: -610.641264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.904837 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -175.989 Base-Backbone interact. energy: -0.001 local terms energy: -165.382179 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -51.719 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -609.499151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.499151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.731950 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.001 local terms energy: -169.580680 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -600.199181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.199181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475658 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.002 local terms energy: -164.539956 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -585.784233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.784233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.975503 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.000 local terms energy: -155.850466 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -47.538 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: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -585.651063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104562 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.575 local terms energy: -151.601920 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -532.175743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.175743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.595941 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -145.661 Base-Backbone interact. energy: 2.155 local terms energy: -137.399363 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -526.892128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.892128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527553 (E_RNA) where: Base-Base interactions energy: -390.659 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.004 local terms energy: -137.492173 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -557.825892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.460894 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.577 local terms energy: -136.999317 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -497.275447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.275447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.788741 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -143.900 Base-Backbone interact. energy: 2.708 local terms energy: -115.698706 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.827 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -434.325094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.325094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.239816 (E_RNA) where: Base-Base interactions energy: -323.781 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.349 local terms energy: -129.191729 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 18.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -605.688772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.688772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.740170 (E_RNA) where: Base-Base interactions energy: -441.803 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.122 local terms energy: -163.814655 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.886241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.886241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984619 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.007 local terms energy: -157.566357 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.352 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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -602.656367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.656367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.863073 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.000 local terms energy: -165.565527 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -590.589274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.589274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718545 (E_RNA) where: Base-Base interactions energy: -433.851 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.001 local terms energy: -156.866995 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -580.508296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.508296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.679941 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.289 local terms energy: -154.969367 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -50.064 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -532.803098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.803098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.493837 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -148.065 Base-Backbone interact. energy: 0.650 local terms energy: -146.710912 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -517.712903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.525234 (E_RNA) where: Base-Base interactions energy: -391.087 where: short stacking energy: -145.712 Base-Backbone interact. energy: 3.946 local terms energy: -131.384185 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -555.279292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567090 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.004 local terms energy: -139.487680 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -493.952989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.952989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.613214 (E_RNA) where: Base-Base interactions energy: -371.258 where: short stacking energy: -133.629 Base-Backbone interact. energy: -0.495 local terms energy: -122.860161 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -440.890169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.890169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.164755 (E_RNA) where: Base-Base interactions energy: -330.680 where: short stacking energy: -127.166 Base-Backbone interact. energy: -0.652 local terms energy: -127.136116 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 17.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -600.212439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264793 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.001 local terms energy: -159.534452 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -599.863400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.863400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.195434 (E_RNA) where: Base-Base interactions energy: -439.269 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.001 local terms energy: -160.925201 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -591.229572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.229572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.633956 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.026 local terms energy: -158.920507 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -51.118 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -589.593672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801280 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.122 local terms energy: -158.687909 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -51.567 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: 236 Temperature: 1.100000 Total energy: -579.492639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.492639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.847265 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.002 local terms energy: -148.922366 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -525.299432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.162857 (E_RNA) where: Base-Base interactions energy: -393.277 where: short stacking energy: -148.029 Base-Backbone interact. energy: 1.079 local terms energy: -133.965188 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -563.522883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.522883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872794 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.004 local terms energy: -148.241751 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -48.961 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: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -510.548027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.548027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.833830 (E_RNA) where: Base-Base interactions energy: -379.605 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.893 local terms energy: -132.335580 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -35.443 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -492.417965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.417965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.060543 (E_RNA) where: Base-Base interactions energy: -358.511 where: short stacking energy: -132.008 Base-Backbone interact. energy: -0.186 local terms energy: -135.363385 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -444.989685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.989685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.542686 (E_RNA) where: Base-Base interactions energy: -329.175 where: short stacking energy: -128.853 Base-Backbone interact. energy: -0.843 local terms energy: -128.524371 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 13.553 (S_DIST_RNA) chem. 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: -612.306732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.306732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.485675 (E_RNA) where: Base-Base interactions energy: -440.739 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.243 local terms energy: -171.503627 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -604.316309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.534611 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.003 local terms energy: -168.080513 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -597.787853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894903 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.014 local terms energy: -161.287108 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -583.894870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.894870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049821 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.014 local terms energy: -157.046932 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -601.553575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.553575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597853 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.001 local terms energy: -156.800774 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -51.121 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -580.757890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053137 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.002 local terms energy: -153.245666 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.439 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: 237 Temperature: 1.200000 Total energy: -535.503027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.503027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.157460 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.735 local terms energy: -143.301451 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -40.866 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -511.140758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.140758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.099296 (E_RNA) where: Base-Base interactions energy: -376.475 where: short stacking energy: -146.656 Base-Backbone interact. energy: 1.437 local terms energy: -140.061182 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -487.799474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.744531 (E_RNA) where: Base-Base interactions energy: -353.460 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.040 local terms energy: -136.245136 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -432.028310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.028310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.994847 (E_RNA) where: Base-Base interactions energy: -333.602 where: short stacking energy: -128.250 Base-Backbone interact. energy: 1.551 local terms energy: -113.944222 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 13.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -602.177301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.177301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.401948 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.010 local terms energy: -165.961462 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.863 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -604.290827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.290827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557972 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.001 local terms energy: -160.778184 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -583.577799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.577799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744567 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.008 local terms energy: -155.421983 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -604.483573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.483573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.771789 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.002 local terms energy: -161.709502 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -50.834 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: 238 Temperature: 1.100000 Total energy: -587.100420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.352467 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.041 local terms energy: -149.798557 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.450 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: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -572.709289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128758 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.001 local terms energy: -144.609995 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -533.170998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.170998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.768258 (E_RNA) where: Base-Base interactions energy: -391.108 where: short stacking energy: -147.833 Base-Backbone interact. energy: 6.624 local terms energy: -149.284475 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -511.199147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.199147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.734198 (E_RNA) where: Base-Base interactions energy: -383.171 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.090 local terms energy: -128.990613 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -425.551060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.551060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.240731 (E_RNA) where: Base-Base interactions energy: -325.842 where: short stacking energy: -123.796 Base-Backbone interact. energy: -1.275 local terms energy: -113.123699 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 14.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -476.565554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.565554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.176732 (E_RNA) where: Base-Base interactions energy: -355.038 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.093 local terms energy: -124.045490 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -613.154712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.154712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.342595 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.057 local terms energy: -166.822638 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.569 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -599.938809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088387 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.001 local terms energy: -164.776023 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -578.531109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.531109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.095971 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.259 local terms energy: -151.906422 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -591.366273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.545415 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.000 local terms energy: -159.675493 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -51.187 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -594.839699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134947 (E_RNA) where: Base-Base interactions energy: -432.752 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.002 local terms energy: -162.380807 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.182 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: 239 Temperature: 1.150000 Total energy: -582.211984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294094 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.001 local terms energy: -148.538799 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -514.832377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.832377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.959506 (E_RNA) where: Base-Base interactions energy: -382.709 where: short stacking energy: -139.871 Base-Backbone interact. energy: 0.821 local terms energy: -133.071790 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -474.630837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.630837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.114122 (E_RNA) where: Base-Base interactions energy: -348.825 where: short stacking energy: -131.176 Base-Backbone interact. energy: 1.349 local terms energy: -145.549332 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 14.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -520.199759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.199759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.648916 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -144.705 Base-Backbone interact. energy: 0.605 local terms energy: -138.957302 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -464.372426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.372426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.319204 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -137.343 Base-Backbone interact. energy: 0.212 local terms energy: -132.310112 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -608.139552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.139552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.310771 (E_RNA) where: Base-Base interactions energy: -449.562 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.000 local terms energy: -159.473262 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -606.078324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.078324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290844 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.008 local terms energy: -162.371398 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -599.523311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.523311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748329 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.001 local terms energy: -162.291876 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -49.541 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -574.397761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.397761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.717837 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.001 local terms energy: -147.551809 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.967 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -588.652610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.652610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871125 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.001 local terms energy: -154.887656 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -570.535404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777727 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.001 local terms energy: -142.908120 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -49.167 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -521.260465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.260465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.637782 (E_RNA) where: Base-Base interactions energy: -393.387 where: short stacking energy: -139.504 Base-Backbone interact. energy: 1.582 local terms energy: -129.832974 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -490.887264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.887264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.344937 (E_RNA) where: Base-Base interactions energy: -355.141 where: short stacking energy: -136.614 Base-Backbone interact. energy: -0.912 local terms energy: -146.467017 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 11.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -518.536416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.536416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.100661 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -148.792 Base-Backbone interact. energy: 3.652 local terms energy: -129.456826 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -469.080679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.080679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.178525 (E_RNA) where: Base-Base interactions energy: -346.168 where: short stacking energy: -125.567 Base-Backbone interact. energy: -0.278 local terms energy: -124.732677 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -609.042600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.042600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.225694 (E_RNA) where: Base-Base interactions energy: -450.929 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.290 local terms energy: -160.423210 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.318476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.318476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664105 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.052 local terms energy: -164.418953 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.996 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -601.445914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.445914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.796900 (E_RNA) where: Base-Base interactions energy: -439.543 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.008 local terms energy: -162.246183 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -600.287212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.466815 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.011 local terms energy: -168.555116 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -579.073768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.073768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.337754 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.002 local terms energy: -160.483285 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.768 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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -568.725120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.725120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.066580 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.002 local terms energy: -140.695812 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -46.416 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -532.767480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.225126 (E_RNA) where: Base-Base interactions energy: -397.654 where: short stacking energy: -145.715 Base-Backbone interact. energy: 4.195 local terms energy: -139.765993 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -508.130791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.130791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.404148 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -143.051 Base-Backbone interact. energy: 0.179 local terms energy: -122.809685 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -471.764340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.764340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.355456 (E_RNA) where: Base-Base interactions energy: -342.205 where: short stacking energy: -127.402 Base-Backbone interact. energy: 0.742 local terms energy: -140.892338 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -447.465488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.465488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.875209 (E_RNA) where: Base-Base interactions energy: -316.425 where: short stacking energy: -121.620 Base-Backbone interact. energy: 0.098 local terms energy: -139.548180 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.213712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418243 (E_RNA) where: Base-Base interactions energy: -447.791 where: short stacking energy: -176.262 Base-Backbone interact. energy: -0.002 local terms energy: -157.624713 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -49.950 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -603.458491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.458491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516377 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -177.027 Base-Backbone interact. energy: -0.000 local terms energy: -156.107913 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -595.488075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.488075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.633345 (E_RNA) where: Base-Base interactions energy: -439.585 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.001 local terms energy: -156.048140 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -50.718 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -588.627996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.627996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825725 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.010 local terms energy: -153.173738 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -574.759150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.234641 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.012 local terms energy: -148.009942 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -48.613 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: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -572.902388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.902388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517107 (E_RNA) where: Base-Base interactions energy: -428.746 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.041 local terms energy: -144.729581 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -535.719420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.719420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.111251 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -146.216 Base-Backbone interact. energy: 0.888 local terms energy: -141.218579 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -527.576461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.576461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.023311 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -150.628 Base-Backbone interact. energy: 1.228 local terms energy: -139.679677 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -41.724 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: 242 Temperature: 1.300000 Total energy: -474.795332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.795332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487885 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -131.647 Base-Backbone interact. energy: 0.689 local terms energy: -112.301091 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 11.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -469.986891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.986891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.380111 (E_RNA) where: Base-Base interactions energy: -349.112 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.239 local terms energy: -126.029550 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -600.462044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.462044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.800288 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.003 local terms energy: -163.018377 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -49.746 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: 243 Temperature: 0.950000 Total energy: -603.964443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.964443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.212013 (E_RNA) where: Base-Base interactions energy: -447.868 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.000 local terms energy: -156.343875 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -599.802820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870517 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.001 local terms energy: -162.689769 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -585.137685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.137685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374829 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.086 local terms energy: -149.319748 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -580.815685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.815685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926558 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.002 local terms energy: -159.850640 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -47.675 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -566.583447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.583447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150934 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -161.943 Base-Backbone interact. energy: 0.126 local terms energy: -143.575031 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -524.884606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.884606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.389888 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -149.305 Base-Backbone interact. energy: 3.463 local terms energy: -132.883771 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -504.532820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.532820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.287644 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -132.619 Base-Backbone interact. energy: 0.409 local terms energy: -136.970608 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -36.430 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -468.022947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.022947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.106620 (E_RNA) where: Base-Base interactions energy: -344.670 where: short stacking energy: -128.165 Base-Backbone interact. energy: 1.277 local terms energy: -136.714433 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 12.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -458.628006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.628006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.951891 (E_RNA) where: Base-Base interactions energy: -334.195 where: short stacking energy: -127.288 Base-Backbone interact. energy: 3.227 local terms energy: -130.983923 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -35.372 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: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -603.988729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.988729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.137805 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.002 local terms energy: -166.096306 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -597.094976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.176053 (E_RNA) where: Base-Base interactions energy: -443.856 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.003 local terms energy: -153.316785 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -593.418536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.618898 (E_RNA) where: Base-Base interactions energy: -435.804 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.005 local terms energy: -157.809361 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -47.751 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -586.087368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334154 (E_RNA) where: Base-Base interactions energy: -435.966 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.002 local terms energy: -150.365996 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -578.962275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224232 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.240 local terms energy: -152.065715 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -572.469888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.469888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616373 (E_RNA) where: Base-Base interactions energy: -418.781 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.008 local terms energy: -154.253800 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -516.178157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.178157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.534020 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -141.048 Base-Backbone interact. energy: 1.050 local terms energy: -140.314386 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -500.522561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.522561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.971855 (E_RNA) where: Base-Base interactions energy: -369.949 where: short stacking energy: -137.231 Base-Backbone interact. energy: 0.200 local terms energy: -133.612394 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -447.106568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.409702 (E_RNA) where: Base-Base interactions energy: -318.878 where: short stacking energy: -118.373 Base-Backbone interact. energy: 1.549 local terms energy: -134.081180 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -445.942319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.942319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.321105 (E_RNA) where: Base-Base interactions energy: -348.050 where: short stacking energy: -132.105 Base-Backbone interact. energy: -0.139 local terms energy: -115.942748 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 15.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -608.360599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.360599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.729192 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.123 local terms energy: -166.582986 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -592.317643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.317643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.469812 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.042 local terms energy: -159.861210 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -604.326583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.326583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.577769 (E_RNA) where: Base-Base interactions energy: -442.417 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.002 local terms energy: -162.158532 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -600.088748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.088748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350999 (E_RNA) where: Base-Base interactions energy: -447.255 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.041 local terms energy: -153.054485 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.231 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -587.040482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.186665 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.001 local terms energy: -152.807633 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -575.042192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.042192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271243 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.001 local terms energy: -147.618545 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -515.823925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.823925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.386804 (E_RNA) where: Base-Base interactions energy: -389.263 where: short stacking energy: -147.531 Base-Backbone interact. energy: -0.189 local terms energy: -129.935059 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -506.945094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.945094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.404954 (E_RNA) where: Base-Base interactions energy: -380.148 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.496 local terms energy: -127.760604 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -35.711 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: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -449.147092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.147092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.765693 (E_RNA) where: Base-Base interactions energy: -323.425 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.049 local terms energy: -129.292215 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 3.619 (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: 245 Temperature: 1.350000 Total energy: -433.964149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.964149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.843595 (E_RNA) where: Base-Base interactions energy: -340.739 where: short stacking energy: -119.933 Base-Backbone interact. energy: 0.033 local terms energy: -105.863493 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -11.843 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -603.942979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.942979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.038808 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.172 local terms energy: -161.039343 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -603.274128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.739472 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.286 local terms energy: -164.167653 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.496 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -602.353765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.596106 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.001 local terms energy: -160.681954 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -602.384610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615632 (E_RNA) where: Base-Base interactions energy: -431.223 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -171.391205 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -576.737272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.737272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.207539 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.205 local terms energy: -152.002772 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -572.910523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.910523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531784 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.577 local terms energy: -149.121181 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -507.422804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.422804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.438915 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -136.524 Base-Backbone interact. energy: 2.674 local terms energy: -127.417406 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 2.016 (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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -509.923721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.923721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.422270 (E_RNA) where: Base-Base interactions energy: -369.119 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.701 local terms energy: -141.602569 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -458.703656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.703656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.620320 (E_RNA) where: Base-Base interactions energy: -355.126 where: short stacking energy: -134.715 Base-Backbone interact. energy: 1.185 local terms energy: -118.679070 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 13.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -456.837955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.837955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.435105 (E_RNA) where: Base-Base interactions energy: -335.849 where: short stacking energy: -124.853 Base-Backbone interact. energy: 2.841 local terms energy: -136.064437 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -609.331875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.331875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.399205 (E_RNA) where: Base-Base interactions energy: -446.077 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.292 local terms energy: -163.030610 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -605.142599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.142599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.375059 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.000 local terms energy: -171.204994 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -598.120502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337177 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.001 local terms energy: -166.976870 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -583.175299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.175299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416888 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.287 local terms energy: -153.938676 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -584.797900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100437 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.047 local terms energy: -152.495602 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -578.425569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.684842 (E_RNA) where: Base-Base interactions energy: -423.091 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.000 local terms energy: -155.593145 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -46.968 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -502.093573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.093573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.390740 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -134.199 Base-Backbone interact. energy: -0.698 local terms energy: -128.107170 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -514.226061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046976 (E_RNA) where: Base-Base interactions energy: -383.069 where: short stacking energy: -136.260 Base-Backbone interact. energy: 4.859 local terms energy: -136.837148 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -470.938755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.938755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.603121 (E_RNA) where: Base-Base interactions energy: -351.477 where: short stacking energy: -135.584 Base-Backbone interact. energy: 1.295 local terms energy: -133.420993 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 12.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -455.077021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.077021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.289967 (E_RNA) where: Base-Base interactions energy: -336.930 where: short stacking energy: -119.628 Base-Backbone interact. energy: -0.278 local terms energy: -121.081773 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -611.756525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.756525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.265791 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.042 local terms energy: -173.435690 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -602.456848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.456848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.728644 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.001 local terms energy: -166.458119 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.595 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -589.315323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.315323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.693650 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.045 local terms energy: -155.320381 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -51.878 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: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -596.302425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.302425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.433451 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.002 local terms energy: -165.144483 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -582.906470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411210 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.002 local terms energy: -155.358356 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -578.506514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797633 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.001 local terms energy: -156.946287 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -509.061364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.061364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.632637 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -145.589 Base-Backbone interact. energy: 0.368 local terms energy: -117.561810 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -485.264008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.264008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.316034 (E_RNA) where: Base-Base interactions energy: -362.401 where: short stacking energy: -132.599 Base-Backbone interact. energy: 0.904 local terms energy: -125.818479 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -459.692720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.692720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.374612 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -129.776 Base-Backbone interact. energy: 0.321 local terms energy: -131.754868 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -451.408364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.408364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.660589 (E_RNA) where: Base-Base interactions energy: -337.371 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.375 local terms energy: -116.914780 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -611.009952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.009952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.200280 (E_RNA) where: Base-Base interactions energy: -446.613 where: short stacking energy: -175.420 Base-Backbone interact. energy: -0.002 local terms energy: -164.584439 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -596.161027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.299491 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.033 local terms energy: -157.853542 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -602.199465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.199465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540217 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.043 local terms energy: -158.854700 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -591.805150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010011 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.238 local terms energy: -157.323968 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -52.157 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: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -590.438693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.438693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622299 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.001 local terms energy: -156.242797 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -579.917591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.917591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386135 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.004 local terms energy: -151.375390 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -523.650466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.650466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.155414 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -139.513 Base-Backbone interact. energy: 2.728 local terms energy: -137.772971 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -478.542138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.542138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.589104 (E_RNA) where: Base-Base interactions energy: -352.603 where: short stacking energy: -135.705 Base-Backbone interact. energy: -1.243 local terms energy: -136.898994 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 12.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -467.731805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.731805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.523936 (E_RNA) where: Base-Base interactions energy: -340.211 where: short stacking energy: -126.274 Base-Backbone interact. energy: 2.458 local terms energy: -135.311681 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -450.102192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.102192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.090889 (E_RNA) where: Base-Base interactions energy: -327.334 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.564 local terms energy: -128.193370 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -607.372330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.372330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.724123 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.002 local terms energy: -164.959896 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -602.439292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.439292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.664667 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.003 local terms energy: -161.132618 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -594.239376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.239376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761032 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.004 local terms energy: -166.049855 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.935 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: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -589.958491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.958491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.090150 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.242 local terms energy: -147.864640 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -49.390 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: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -582.005225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.405418 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -154.495767 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -572.722504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.722504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857131 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.122 local terms energy: -153.265905 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -49.848 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -513.005735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.005735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.488246 (E_RNA) where: Base-Base interactions energy: -383.047 where: short stacking energy: -146.526 Base-Backbone interact. energy: 0.110 local terms energy: -134.550490 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -487.365646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.365646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.498297 (E_RNA) where: Base-Base interactions energy: -372.594 where: short stacking energy: -144.133 Base-Backbone interact. energy: 1.926 local terms energy: -130.340053 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 10.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -480.558725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.558725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.395890 (E_RNA) where: Base-Base interactions energy: -355.119 where: short stacking energy: -129.707 Base-Backbone interact. energy: -0.571 local terms energy: -126.985562 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -469.767488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.767488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.103611 (E_RNA) where: Base-Base interactions energy: -362.775 where: short stacking energy: -138.782 Base-Backbone interact. energy: 0.569 local terms energy: -108.897358 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -606.714099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.284763 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.211 local terms energy: -163.562511 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -598.997385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353538 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.001 local terms energy: -155.708189 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -598.773536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.773536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.863288 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.001 local terms energy: -158.705446 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -49.429 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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -586.388549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.513070 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.006 local terms energy: -159.540440 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -575.960702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.320689 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.578 local terms energy: -154.230193 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -520.133325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.133325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.085076 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -139.777 Base-Backbone interact. energy: 0.136 local terms energy: -133.989700 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -565.920743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393972 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.001 local terms energy: -160.253363 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -497.540482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.540482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.627742 (E_RNA) where: Base-Base interactions energy: -351.396 where: short stacking energy: -126.816 Base-Backbone interact. energy: 0.118 local terms energy: -147.428621 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -467.140388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.140388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.355491 (E_RNA) where: Base-Base interactions energy: -349.156 where: short stacking energy: -133.145 Base-Backbone interact. energy: 3.999 local terms energy: -137.554380 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -475.197154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.197154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.180620 (E_RNA) where: Base-Base interactions energy: -347.526 where: short stacking energy: -126.389 Base-Backbone interact. energy: 0.667 local terms energy: -129.321609 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -610.617003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.617003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.863959 (E_RNA) where: Base-Base interactions energy: -444.619 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.000 local terms energy: -166.244444 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -602.732244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.732244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130799 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.001 local terms energy: -165.762589 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -596.778955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979214 (E_RNA) where: Base-Base interactions energy: -442.275 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.001 local terms energy: -155.245914 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -586.002631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.002631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311929 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.188 local terms energy: -151.370338 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -584.789294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.062544 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.001 local terms energy: -166.592252 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.257 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -515.430940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.430940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.931312 (E_RNA) where: Base-Base interactions energy: -383.321 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.372 local terms energy: -133.238693 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -575.622604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.622604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853020 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.003 local terms energy: -153.546649 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -516.671263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.671263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.540842 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -145.814 Base-Backbone interact. energy: 3.449 local terms energy: -140.205564 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -493.520437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.520437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.928205 (E_RNA) where: Base-Base interactions energy: -361.809 where: short stacking energy: -139.918 Base-Backbone interact. energy: 5.123 local terms energy: -138.242841 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -470.267357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.267357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.756818 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -137.358 Base-Backbone interact. energy: 0.820 local terms energy: -127.339240 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 11.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.297512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.297512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368509 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.000 local terms energy: -170.517704 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -598.009484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304974 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.003 local terms energy: -154.736473 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -602.435486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.435486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.652994 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.000 local terms energy: -164.002296 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -580.804941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988767 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.001 local terms energy: -147.698045 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -583.575877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.575877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.837130 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.014 local terms energy: -154.122148 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -587.070555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.070555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156145 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.001 local terms energy: -153.520009 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -52.293 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -525.127207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.127207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.357591 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.005 local terms energy: -121.915883 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -501.765096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.765096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.136352 (E_RNA) where: Base-Base interactions energy: -372.249 where: short stacking energy: -142.810 Base-Backbone interact. energy: -0.714 local terms energy: -132.173970 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -481.211944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.211944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.930944 (E_RNA) where: Base-Base interactions energy: -356.721 where: short stacking energy: -132.560 Base-Backbone interact. energy: 1.183 local terms energy: -129.392433 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. 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: -466.189756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.189756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.451539 (E_RNA) where: Base-Base interactions energy: -349.089 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.442 local terms energy: -130.793787 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 10.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -604.462960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.462960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.759125 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.001 local terms energy: -159.292589 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.030 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -604.348239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.348239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560336 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -173.493 Base-Backbone interact. energy: -0.005 local terms energy: -165.397890 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -49.550 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -594.037360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.037360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470615 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.001 local terms energy: -164.870601 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -52.750 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -580.669576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.669576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958701 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.126 local terms energy: -162.433895 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -594.859759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000049 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -171.847 Base-Backbone interact. energy: -0.005 local terms energy: -156.409419 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -572.780773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521539 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.040 local terms energy: -150.498086 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -534.589750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778113 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -146.178 Base-Backbone interact. energy: 0.153 local terms energy: -132.356115 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -39.094 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -520.938580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.938580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.764049 (E_RNA) where: Base-Base interactions energy: -398.506 where: short stacking energy: -152.924 Base-Backbone interact. energy: 0.059 local terms energy: -126.317487 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -495.134378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.134378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.652400 (E_RNA) where: Base-Base interactions energy: -362.945 where: short stacking energy: -132.669 Base-Backbone interact. energy: -1.168 local terms energy: -132.539302 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -455.859923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.859923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.868105 (E_RNA) where: Base-Base interactions energy: -345.511 where: short stacking energy: -126.557 Base-Backbone interact. energy: -0.752 local terms energy: -123.605951 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 14.008 (S_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: 255 Temperature: 0.900000 Total energy: -613.380513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.380513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.531131 (E_RNA) where: Base-Base interactions energy: -447.784 where: short stacking energy: -174.852 Base-Backbone interact. energy: -0.588 local terms energy: -165.159546 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.327 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: 255 Temperature: 0.950000 Total energy: -608.814564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.814564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922127 (E_RNA) where: Base-Base interactions energy: -440.971 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.045 local terms energy: -167.906421 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.267 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -592.914493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.914493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334204 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.009 local terms energy: -163.955604 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.713 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -581.763221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.763221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838475 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.011 local terms energy: -158.793432 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -578.728609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.728609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226533 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.002 local terms energy: -135.108877 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -545.784685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.784685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.949015 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.056 local terms energy: -144.910492 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -38.599 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -557.252513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.252513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.393902 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.030 local terms energy: -134.949841 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -512.142094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.142094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.172865 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -132.880 Base-Backbone interact. energy: 0.458 local terms energy: -134.559581 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -499.360264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.360264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.596279 (E_RNA) where: Base-Base interactions energy: -372.858 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.231 local terms energy: -127.506712 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -35.799 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: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -470.876473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.876473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.261317 (E_RNA) where: Base-Base interactions energy: -341.074 where: short stacking energy: -117.876 Base-Backbone interact. energy: 0.370 local terms energy: -138.557073 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -600.994170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454952 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.419 local terms energy: -167.686406 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -53.142 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -604.768571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.768571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.153399 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.001 local terms energy: -163.119153 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -592.301936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.301936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667625 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.001 local terms energy: -159.840525 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -51.643 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: 256 Temperature: 1.050000 Total energy: -583.858676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.958276 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.399 local terms energy: -162.668860 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.162 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -582.251882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.251882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.670294 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.014 local terms energy: -147.974135 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -49.799 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -530.772258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.772258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.589956 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.135 local terms energy: -133.742631 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -38.108 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -557.437451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.242573 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.007 local terms energy: -142.309262 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -483.925092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.925092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.782989 (E_RNA) where: Base-Base interactions energy: -376.264 where: short stacking energy: -137.492 Base-Backbone interact. energy: 0.097 local terms energy: -110.616632 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -504.436789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.436789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.027860 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -140.733 Base-Backbone interact. energy: 0.029 local terms energy: -138.710133 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -37.872 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -455.274679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.274679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.595488 (E_RNA) where: Base-Base interactions energy: -348.986 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.809 local terms energy: -120.801096 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 15.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -599.722175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.026557 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.006 local terms energy: -161.958418 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -605.673565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779571 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.019 local terms energy: -168.226058 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -597.969007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.071248 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.001 local terms energy: -156.879603 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -598.116120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.116120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357727 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -170.770 Base-Backbone interact. energy: -0.068 local terms energy: -161.446531 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -584.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.452409 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.002 local terms energy: -153.550727 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -567.866066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.866066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.056156 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.140 local terms energy: -146.996124 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.421 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -554.454651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.994789 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -154.676 Base-Backbone interact. energy: 0.897 local terms energy: -151.619239 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -502.782658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.782658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.776807 (E_RNA) where: Base-Base interactions energy: -366.426 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.333 local terms energy: -137.017977 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -482.214707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.214707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.036784 (E_RNA) where: Base-Base interactions energy: -344.577 where: short stacking energy: -131.144 Base-Backbone interact. energy: 0.765 local terms energy: -141.225263 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -465.764176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.764176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.849245 (E_RNA) where: Base-Base interactions energy: -357.463 where: short stacking energy: -137.339 Base-Backbone interact. energy: 5.134 local terms energy: -125.520320 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 12.085 (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: 258 Temperature: 0.900000 Total energy: -601.775426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823384 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.000 local terms energy: -158.959534 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -595.428495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.428495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.191471 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.002 local terms energy: -162.923344 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -603.102516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.102516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724610 (E_RNA) where: Base-Base interactions energy: -444.848 where: short stacking energy: -176.904 Base-Backbone interact. energy: -0.000 local terms energy: -158.876055 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -597.528794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.528794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.664185 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.001 local terms energy: -157.035162 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -51.534 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -575.667579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.667579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060488 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.040 local terms energy: -152.558340 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.025 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -582.040790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236099 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.002 local terms energy: -157.503172 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -561.345544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.345544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738419 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -155.666 Base-Backbone interact. energy: 4.774 local terms energy: -152.872068 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -43.915 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -502.147276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.147276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.241434 (E_RNA) where: Base-Base interactions energy: -354.676 where: short stacking energy: -135.766 Base-Backbone interact. energy: -1.715 local terms energy: -147.851144 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -463.893652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.893652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.913239 (E_RNA) where: Base-Base interactions energy: -343.334 where: short stacking energy: -132.598 Base-Backbone interact. energy: -1.537 local terms energy: -137.443586 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 15.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -500.439035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.439035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.185962 (E_RNA) where: Base-Base interactions energy: -358.988 where: short stacking energy: -135.679 Base-Backbone interact. energy: -1.422 local terms energy: -141.775820 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -603.887417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.887417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082900 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.122 local terms energy: -163.463833 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -607.214556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.214556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376718 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.239 local terms energy: -160.897731 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -48.396 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -593.941089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557416 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.004 local terms energy: -159.915140 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -584.689702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896207 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.013 local terms energy: -151.515080 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.207 (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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -574.716264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.716264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.847127 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.004 local terms energy: -151.905162 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -558.313577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.918271 (E_RNA) where: Base-Base interactions energy: -416.500 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.306 local terms energy: -142.112003 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -568.229682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.704273 (E_RNA) where: Base-Base interactions energy: -417.741 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.002 local terms energy: -150.960683 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -49.028 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -478.659391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.659391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.464127 (E_RNA) where: Base-Base interactions energy: -367.996 where: short stacking energy: -136.109 Base-Backbone interact. energy: 2.959 local terms energy: -123.427438 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -492.904314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.904314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.881970 (E_RNA) where: Base-Base interactions energy: -373.132 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.024 local terms energy: -120.725654 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -485.877845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.877845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.185872 (E_RNA) where: Base-Base interactions energy: -365.447 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.204 local terms energy: -121.535168 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -607.735151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.920149 (E_RNA) where: Base-Base interactions energy: -450.444 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.003 local terms energy: -157.472757 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -52.008 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -598.186544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.186544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274293 (E_RNA) where: Base-Base interactions energy: -443.252 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.002 local terms energy: -155.020192 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.205 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -599.491005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.706541 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.002 local terms energy: -164.856814 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -51.014 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: 260 Temperature: 1.050000 Total energy: -591.678635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.051166 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.219 local terms energy: -160.306657 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -587.031202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337530 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.001 local terms energy: -152.371745 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -550.374356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.374356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791155 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.555 local terms energy: -135.137891 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -570.965229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.965229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281890 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.239 local terms energy: -147.407403 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -473.836186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.836186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.457065 (E_RNA) where: Base-Base interactions energy: -347.464 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.883 local terms energy: -136.170146 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -489.057497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.057497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.499436 (E_RNA) where: Base-Base interactions energy: -354.499 where: short stacking energy: -135.438 Base-Backbone interact. energy: -1.230 local terms energy: -134.770140 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -487.645269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.952623 (E_RNA) where: Base-Base interactions energy: -363.209 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.134 local terms energy: -126.609534 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -607.660981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.660981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.786368 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -174.412 Base-Backbone interact. energy: -0.002 local terms energy: -172.363071 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -51.084 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -605.433313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.433313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.573455 (E_RNA) where: Base-Base interactions energy: -442.454 where: short stacking energy: -173.806 Base-Backbone interact. energy: -0.002 local terms energy: -163.117634 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -49.699 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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -593.294584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.549542 (E_RNA) where: Base-Base interactions energy: -433.053 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.002 local terms energy: -161.319814 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -588.140300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309715 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -155.658966 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -576.681357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951084 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.062 local terms energy: -147.422941 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -581.305815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.535285 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.005 local terms energy: -151.153518 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -547.954793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.232587 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.057 local terms energy: -134.483748 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -481.943347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.943347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.506489 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -129.763 Base-Backbone interact. energy: 1.717 local terms energy: -147.423175 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -489.193126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.193126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.158152 (E_RNA) where: Base-Base interactions energy: -366.951 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.472 local terms energy: -123.734700 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -478.334011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.334011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.697315 (E_RNA) where: Base-Base interactions energy: -357.137 where: short stacking energy: -140.351 Base-Backbone interact. energy: 0.801 local terms energy: -124.361392 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -615.401601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.401601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.632272 (E_RNA) where: Base-Base interactions energy: -447.574 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.000 local terms energy: -168.057460 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -606.207289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.207289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426425 (E_RNA) where: Base-Base interactions energy: -436.977 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.002 local terms energy: -169.447789 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.659 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -585.367496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647123 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.129 local terms energy: -153.638590 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.727 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -592.829141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.829141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095867 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.007 local terms energy: -161.577591 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.114 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -579.614003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933555 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.002 local terms energy: -152.039113 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -51.132 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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -584.299174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.299174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523998 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.006 local terms energy: -150.960985 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -539.670380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.670380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.331876 (E_RNA) where: Base-Base interactions energy: -399.427 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.229 local terms energy: -141.142396 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -480.632565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.632565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.418189 (E_RNA) where: Base-Base interactions energy: -361.992 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.081 local terms energy: -127.345566 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -497.932193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.932193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.175596 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.302 local terms energy: -127.054453 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -483.740657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.740657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.452982 (E_RNA) where: Base-Base interactions energy: -362.491 where: short stacking energy: -134.443 Base-Backbone interact. energy: -0.456 local terms energy: -122.505939 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 1.712 (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: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -602.468957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.598227 (E_RNA) where: Base-Base interactions energy: -448.581 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.002 local terms energy: -154.015884 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -603.830070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.830070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014033 (E_RNA) where: Base-Base interactions energy: -443.310 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.004 local terms energy: -160.699812 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -52.858 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: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -596.033405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.033405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.323900 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.004 local terms energy: -157.218419 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -589.666186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.666186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211962 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.001 local terms energy: -162.547017 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -592.459728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.459728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.712903 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.003 local terms energy: -158.273010 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -47.987 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: 263 Temperature: 1.150000 Total energy: -555.010504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.010504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436618 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.136 local terms energy: -149.720209 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -559.574488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.574488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782161 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.004 local terms energy: -141.954857 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -511.797977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.797977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024056 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -137.811 Base-Backbone interact. energy: -0.196 local terms energy: -133.737292 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -38.484 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: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -479.599131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.599131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.918125 (E_RNA) where: Base-Base interactions energy: -364.610 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.456 local terms energy: -124.896933 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -495.204906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.204906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.554733 (E_RNA) where: Base-Base interactions energy: -382.911 where: short stacking energy: -143.910 Base-Backbone interact. energy: 2.593 local terms energy: -116.236256 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -615.679502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.679502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.911571 (E_RNA) where: Base-Base interactions energy: -448.099 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.001 local terms energy: -167.812045 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -595.983825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120578 (E_RNA) where: Base-Base interactions energy: -435.488 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.010 local terms energy: -160.623001 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -51.464 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -597.506278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.506278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.820547 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.001 local terms energy: -166.538072 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.632 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -591.917303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.587184 (E_RNA) where: Base-Base interactions energy: -436.023 where: short stacking energy: -175.582 Base-Backbone interact. energy: -0.000 local terms energy: -156.563807 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -589.659254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.659254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.002721 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.001 local terms energy: -167.340374 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -544.144651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435769 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.029 local terms energy: -129.342618 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -558.008845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.008845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.302952 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.217 local terms energy: -146.910713 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.969 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -500.210050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.210050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244266 (E_RNA) where: Base-Base interactions energy: -388.328 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.335 local terms energy: -112.581580 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -487.860149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.981810 (E_RNA) where: Base-Base interactions energy: -369.416 where: short stacking energy: -133.345 Base-Backbone interact. energy: 0.691 local terms energy: -121.256156 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -451.494389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.494389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.863721 (E_RNA) where: Base-Base interactions energy: -345.576 where: short stacking energy: -123.961 Base-Backbone interact. energy: 0.660 local terms energy: -120.948022 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 14.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -609.972196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.972196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.224033 (E_RNA) where: Base-Base interactions energy: -448.995 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.003 local terms energy: -161.225882 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -593.387705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632177 (E_RNA) where: Base-Base interactions energy: -435.925 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.006 local terms energy: -157.701528 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -594.208695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.734914 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.001 local terms energy: -155.250646 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -51.994 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: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -590.760237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021031 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.001 local terms energy: -155.065634 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.640 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -586.413012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.413012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.644972 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.001 local terms energy: -152.753007 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -569.278537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.278537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467789 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.036 local terms energy: -147.015582 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -542.953482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.953482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548000 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -156.668 Base-Backbone interact. energy: 0.067 local terms energy: -129.161596 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -500.527043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.527043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.969236 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -140.734 Base-Backbone interact. energy: 0.330 local terms energy: -132.368592 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -495.322472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.322472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.640959 (E_RNA) where: Base-Base interactions energy: -359.811 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.270 local terms energy: -138.559781 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -467.535823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.535823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.476423 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.426 local terms energy: -114.087269 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 8.941 (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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -608.099552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.112584 (E_RNA) where: Base-Base interactions energy: -440.616 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.001 local terms energy: -168.160281 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -597.992947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.069412 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.254 local terms energy: -161.575460 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.015 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -600.609143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733922 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.000 local terms energy: -163.088588 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -594.773183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.773183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.117463 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.001 local terms energy: -163.054491 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -572.528762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.528762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528124 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.012 local terms energy: -146.171866 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -570.377064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.616194 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.001 local terms energy: -146.969337 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -542.915262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.915262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.375526 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -148.375 Base-Backbone interact. energy: -0.030 local terms energy: -141.739956 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -502.020371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.020371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955975 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.649 local terms energy: -132.939653 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -484.198000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.198000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.640343 (E_RNA) where: Base-Base interactions energy: -358.915 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.108 local terms energy: -134.617192 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 9.442 (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: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -491.304623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.304623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.258089 (E_RNA) where: Base-Base interactions energy: -367.075 where: short stacking energy: -142.984 Base-Backbone interact. energy: 4.347 local terms energy: -131.530806 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -615.056429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.056429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.177588 (E_RNA) where: Base-Base interactions energy: -442.412 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.001 local terms energy: -172.764306 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.341 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -601.164779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.164779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417852 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.238 local terms energy: -164.989763 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.634 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -591.805580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174805 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.000 local terms energy: -158.801451 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -588.089170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.321476 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.041 local terms energy: -157.721825 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -566.083763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.083763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591427 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.044 local terms energy: -142.653877 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -566.201888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.509121 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.001 local terms energy: -146.510165 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -546.614857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.614857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.911154 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -161.396 Base-Backbone interact. energy: 0.636 local terms energy: -137.004199 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -40.095 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -489.945791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.945791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.210718 (E_RNA) where: Base-Base interactions energy: -359.248 where: short stacking energy: -132.825 Base-Backbone interact. energy: -1.155 local terms energy: -137.807204 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -484.744001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.744001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.200346 (E_RNA) where: Base-Base interactions energy: -367.239 where: short stacking energy: -136.393 Base-Backbone interact. energy: 0.944 local terms energy: -124.906039 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -494.484123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.484123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.187792 (E_RNA) where: Base-Base interactions energy: -364.633 where: short stacking energy: -133.715 Base-Backbone interact. energy: 0.340 local terms energy: -130.894011 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -613.135900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.135900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.360707 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.002 local terms energy: -169.469179 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.075 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -609.274792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.274792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.457666 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.122 local terms energy: -167.094697 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -51.676 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -594.633455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.792277 (E_RNA) where: Base-Base interactions energy: -428.590 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.009 local terms energy: -166.192780 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -587.761465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884651 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.012 local terms energy: -157.528704 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -574.221033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614917 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.001 local terms energy: -150.300756 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -569.405145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.405145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.669572 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.002 local terms energy: -149.525440 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -549.196019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.196019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989752 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -153.642 Base-Backbone interact. energy: 1.854 local terms energy: -142.397119 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -41.814 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -476.756262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.756262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108292 (E_RNA) where: Base-Base interactions energy: -352.791 where: short stacking energy: -127.456 Base-Backbone interact. energy: 0.918 local terms energy: -132.235203 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -509.182397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.182397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.701365 (E_RNA) where: Base-Base interactions energy: -367.323 where: short stacking energy: -138.244 Base-Backbone interact. energy: -1.266 local terms energy: -142.112729 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -475.041990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.041990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.967330 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -145.102 Base-Backbone interact. energy: 2.226 local terms energy: -123.402687 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -613.713914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.713914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.815371 (E_RNA) where: Base-Base interactions energy: -447.754 where: short stacking energy: -176.638 Base-Backbone interact. energy: -0.001 local terms energy: -166.061044 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -602.233139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.399711 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.001 local terms energy: -170.162986 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -597.985741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.189653 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.004 local terms energy: -162.064104 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -588.362462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566314 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.004 local terms energy: -157.689567 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -581.179277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.179277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.400140 (E_RNA) where: Base-Base interactions energy: -433.806 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.002 local terms energy: -147.592583 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.790 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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -581.487108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.487108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961837 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.213 local terms energy: -157.232399 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -48.616 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -572.608450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.890354 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.002 local terms energy: -148.208027 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -498.084551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.084551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.206383 (E_RNA) where: Base-Base interactions energy: -362.250 where: short stacking energy: -133.097 Base-Backbone interact. energy: -1.254 local terms energy: -135.702287 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -456.919517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.919517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.822940 (E_RNA) where: Base-Base interactions energy: -349.861 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.638 local terms energy: -118.324235 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 11.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -487.893395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.893395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.096041 (E_RNA) where: Base-Base interactions energy: -355.831 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.658 local terms energy: -135.166804 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.131601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.131601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.267924 (E_RNA) where: Base-Base interactions energy: -447.252 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.002 local terms energy: -163.014180 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.427 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: 270 Temperature: 0.950000 Total energy: -610.643203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.643203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.832941 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -176.556 Base-Backbone interact. energy: -0.000 local terms energy: -168.824606 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -50.803 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -593.093523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.093523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278125 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -153.692267 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -592.018411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274051 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.239 local terms energy: -157.422150 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.908 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -584.773408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950805 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.002 local terms energy: -149.929793 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -48.581 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: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -570.599620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.599620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.292170 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.006 local terms energy: -145.421926 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -566.300663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.300663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427949 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.536 local terms energy: -135.717483 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -508.378042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.378042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.851008 (E_RNA) where: Base-Base interactions energy: -381.711 where: short stacking energy: -146.482 Base-Backbone interact. energy: 0.652 local terms energy: -128.792246 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -486.573176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.573176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.016872 (E_RNA) where: Base-Base interactions energy: -373.609 where: short stacking energy: -143.844 Base-Backbone interact. energy: 0.148 local terms energy: -116.556309 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -471.611240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.611240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.155423 (E_RNA) where: Base-Base interactions energy: -350.517 where: short stacking energy: -132.346 Base-Backbone interact. energy: 1.305 local terms energy: -133.546860 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -609.729081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.729081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.922601 (E_RNA) where: Base-Base interactions energy: -446.033 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.008 local terms energy: -163.881762 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -606.082854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.082854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.119944 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.002 local terms energy: -161.980147 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -591.343057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380436 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.001 local terms energy: -154.985815 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -585.191425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.191425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365969 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.125 local terms energy: -153.112872 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -50.573 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -582.544787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912497 (E_RNA) where: Base-Base interactions energy: -431.198 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.001 local terms energy: -151.713302 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -573.458429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.030756 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.014 local terms energy: -151.999741 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -556.057944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.057944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.290999 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.005 local terms energy: -145.595531 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -50.082 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -487.235335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.235335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.421905 (E_RNA) where: Base-Base interactions energy: -365.002 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.489 local terms energy: -125.257833 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -495.609619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.609619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.827226 (E_RNA) where: Base-Base interactions energy: -357.656 where: short stacking energy: -139.064 Base-Backbone interact. energy: 1.018 local terms energy: -143.189023 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -473.011329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.011329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.857297 (E_RNA) where: Base-Base interactions energy: -348.914 where: short stacking energy: -128.579 Base-Backbone interact. energy: -0.536 local terms energy: -133.407152 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 9.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -607.543954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.543954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.621578 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.001 local terms energy: -164.015283 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -605.985859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.985859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294554 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.004 local terms energy: -174.574813 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -596.131259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599834 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -168.725 Base-Backbone interact. energy: 0.181 local terms energy: -163.500676 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.767 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -582.150936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.446392 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.590 local terms energy: -147.305304 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -582.867778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943252 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.012 local terms energy: -159.958623 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -583.939577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548993 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.015 local terms energy: -149.954638 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -571.726883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.404749 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.575 local terms energy: -145.831420 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.694 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -486.575753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.575753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.812538 (E_RNA) where: Base-Base interactions energy: -360.836 where: short stacking energy: -127.567 Base-Backbone interact. energy: -0.544 local terms energy: -126.432054 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -38.952 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -483.310501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.310501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.047738 (E_RNA) where: Base-Base interactions energy: -361.032 where: short stacking energy: -123.338 Base-Backbone interact. energy: 0.672 local terms energy: -131.580128 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -471.202327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.202327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.244693 (E_RNA) where: Base-Base interactions energy: -343.230 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.945 local terms energy: -130.069930 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -605.699361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.699361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.077949 (E_RNA) where: Base-Base interactions energy: -445.448 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.005 local terms energy: -160.624836 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -610.782590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.782590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.052795 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.006 local terms energy: -174.192356 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -53.706 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -590.596807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.596807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795814 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.217 local terms energy: -152.301131 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -585.318773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.318773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.381042 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.004 local terms energy: -158.656372 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.673 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -581.493952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.493952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698040 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.004 local terms energy: -154.784731 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -567.965787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.965787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.319473 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.003 local terms energy: -150.193846 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -562.504617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.738856 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.002 local terms energy: -135.816281 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.273 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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -487.054850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.054850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.479749 (E_RNA) where: Base-Base interactions energy: -365.586 where: short stacking energy: -134.840 Base-Backbone interact. energy: 0.779 local terms energy: -125.476131 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -466.620901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.620901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.117093 (E_RNA) where: Base-Base interactions energy: -342.540 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.429 local terms energy: -136.148127 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 12.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -472.235165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.764930 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -130.538 Base-Backbone interact. energy: -0.169 local terms energy: -118.017676 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -611.080608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.080608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.313983 (E_RNA) where: Base-Base interactions energy: -446.140 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.001 local terms energy: -165.173889 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -608.470991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.470991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.769219 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.000 local terms energy: -165.472743 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -591.503908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.503908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.648869 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.014 local terms energy: -155.326386 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -52.300 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -593.471293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.471293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885799 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.238 local terms energy: -161.044842 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -582.553151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675963 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.007 local terms energy: -155.214115 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -49.956 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -576.532868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019227 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.042 local terms energy: -146.551025 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -567.624188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.624188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801568 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.001 local terms energy: -139.735979 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -487.791657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.533292 (E_RNA) where: Base-Base interactions energy: -365.324 where: short stacking energy: -139.024 Base-Backbone interact. energy: -0.621 local terms energy: -123.974026 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 1.742 (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: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -475.855305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.855305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.971214 (E_RNA) where: Base-Base interactions energy: -353.844 where: short stacking energy: -130.645 Base-Backbone interact. energy: 2.696 local terms energy: -125.822268 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -475.946463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.946463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.332580 (E_RNA) where: Base-Base interactions energy: -360.597 where: short stacking energy: -134.266 Base-Backbone interact. energy: 2.250 local terms energy: -126.985948 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -614.309791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.309791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.428779 (E_RNA) where: Base-Base interactions energy: -447.252 where: short stacking energy: -177.122 Base-Backbone interact. energy: -0.000 local terms energy: -167.176311 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -52.659 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.260066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.260066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691306 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.010 local terms energy: -167.991080 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -51.371 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: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -597.723206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996340 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.000 local terms energy: -161.351429 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.985 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: 275 Temperature: 1.050000 Total energy: -581.725029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.085860 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.128 local terms energy: -150.849314 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -576.564153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.564153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935866 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.002 local terms energy: -151.059706 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -579.119681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.119681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453828 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.009 local terms energy: -142.508971 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -566.780666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.780666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.127461 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.007 local terms energy: -136.930529 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -51.235 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -497.620718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.527698 (E_RNA) where: Base-Base interactions energy: -353.632 where: short stacking energy: -128.671 Base-Backbone interact. energy: -0.554 local terms energy: -149.341929 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 5.907 (S_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: 275 Temperature: 1.300000 Total energy: -479.444345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.266316 (E_RNA) where: Base-Base interactions energy: -360.719 where: short stacking energy: -138.951 Base-Backbone interact. energy: -0.139 local terms energy: -122.631226 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -459.898276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.898276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.996762 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -135.341 Base-Backbone interact. energy: 1.063 local terms energy: -123.865096 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -613.163487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.163487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.341536 (E_RNA) where: Base-Base interactions energy: -447.713 where: short stacking energy: -176.843 Base-Backbone interact. energy: -0.001 local terms energy: -165.627272 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -605.364834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.364834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539996 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.001 local terms energy: -167.407317 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -598.548958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.548958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.730161 (E_RNA) where: Base-Base interactions energy: -441.805 where: short stacking energy: -174.847 Base-Backbone interact. energy: -0.002 local terms energy: -156.923217 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -594.723948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953766 (E_RNA) where: Base-Base interactions energy: -441.017 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.001 local terms energy: -153.936137 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.120 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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.605611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.605611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054470 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.005 local terms energy: -155.782089 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -578.363585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.363585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.495973 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.003 local terms energy: -148.078128 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -47.925 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -575.652712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.652712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.330381 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.001 local terms energy: -153.599257 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.783 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: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -495.507490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.507490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.606239 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -135.340 Base-Backbone interact. energy: -2.218 local terms energy: -129.950446 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. 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: -474.802602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.802602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.215623 (E_RNA) where: Base-Base interactions energy: -352.784 where: short stacking energy: -128.956 Base-Backbone interact. energy: 0.399 local terms energy: -123.830337 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -462.745628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.745628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649808 (E_RNA) where: Base-Base interactions energy: -336.717 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.781 local terms energy: -132.972281 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.820 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -600.522185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.522185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.738187 (E_RNA) where: Base-Base interactions energy: -436.237 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.126 local terms energy: -164.375253 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -50.308 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: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -600.512087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.512087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769277 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.162 local terms energy: -155.980623 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -51.419 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -601.330470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.330470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596518 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.574 local terms energy: -162.525700 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -51.972 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -583.522933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.885370 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.122 local terms energy: -162.350583 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -582.921397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359372 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.001 local terms energy: -150.395019 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.674 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -576.984256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.156043 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.004 local terms energy: -146.587194 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -565.926220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.141538 (E_RNA) where: Base-Base interactions energy: -418.576 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.036 local terms energy: -147.529268 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.711 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: 277 Temperature: 1.250000 Total energy: -486.036287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.036287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.452341 (E_RNA) where: Base-Base interactions energy: -366.131 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.056 local terms energy: -125.265129 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -491.716707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.716707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.469170 (E_RNA) where: Base-Base interactions energy: -370.642 where: short stacking energy: -133.262 Base-Backbone interact. energy: 0.273 local terms energy: -125.029154 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -477.482276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.482276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.841443 (E_RNA) where: Base-Base interactions energy: -355.819 where: short stacking energy: -130.467 Base-Backbone interact. energy: 0.040 local terms energy: -125.527112 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -617.187476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.187476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.416453 (E_RNA) where: Base-Base interactions energy: -446.044 where: short stacking energy: -173.516 Base-Backbone interact. energy: -0.004 local terms energy: -171.368437 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -596.609936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023794 (E_RNA) where: Base-Base interactions energy: -446.394 where: short stacking energy: -173.841 Base-Backbone interact. energy: -0.000 local terms energy: -150.629225 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -595.683749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.683749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.170312 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.000 local terms energy: -156.664575 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -594.608183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.608183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.640821 (E_RNA) where: Base-Base interactions energy: -442.133 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.005 local terms energy: -152.503515 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -582.871039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.006348 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.003 local terms energy: -154.712415 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.395 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: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -579.158303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259953 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.004 local terms energy: -147.497714 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.820 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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -576.501286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877683 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.178 local terms energy: -156.613036 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -493.185446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.185446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.391734 (E_RNA) where: Base-Base interactions energy: -370.419 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.271 local terms energy: -125.629426 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -499.136655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.136655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.346689 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -134.342 Base-Backbone interact. energy: 0.449 local terms energy: -128.449810 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -479.250945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.132615 (E_RNA) where: Base-Base interactions energy: -357.883 where: short stacking energy: -139.777 Base-Backbone interact. energy: -0.895 local terms energy: -125.830672 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -611.693704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.693704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.811928 (E_RNA) where: Base-Base interactions energy: -440.261 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.001 local terms energy: -171.549233 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -606.241337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.501650 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.001 local terms energy: -165.750301 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -590.341896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.666706 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.001 local terms energy: -159.331617 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -589.174576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496805 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.001 local terms energy: -158.871525 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -585.600418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151243 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -169.861 Base-Backbone interact. energy: 0.279 local terms energy: -157.110515 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -574.433902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.433902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.795558 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -162.437 Base-Backbone interact. energy: 0.956 local terms energy: -150.165292 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -561.635916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.635916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.918494 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.011 local terms energy: -149.278299 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -493.986750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.986750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.538808 (E_RNA) where: Base-Base interactions energy: -364.782 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.636 local terms energy: -130.336632 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 1.552 (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: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -506.353278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.353278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.883457 (E_RNA) where: Base-Base interactions energy: -380.430 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.121 local terms energy: -128.692826 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -453.682529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.682529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.985694 (E_RNA) where: Base-Base interactions energy: -340.580 where: short stacking energy: -127.423 Base-Backbone interact. energy: -0.125 local terms energy: -118.280913 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -610.779334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.779334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.976782 (E_RNA) where: Base-Base interactions energy: -448.673 where: short stacking energy: -176.080 Base-Backbone interact. energy: -0.001 local terms energy: -162.303387 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -594.192639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.539008 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.128 local terms energy: -164.079113 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.620 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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -594.702431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982249 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.241 local terms energy: -156.048048 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -592.953100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.047177 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.011 local terms energy: -165.282644 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -588.512270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.512270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.603284 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.007 local terms energy: -147.580439 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -572.174648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676744 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.816 local terms energy: -145.299172 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -49.796 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: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -570.430962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.430962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841826 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.001 local terms energy: -147.804443 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -499.600552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.600552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.801550 (E_RNA) where: Base-Base interactions energy: -378.378 where: short stacking energy: -133.196 Base-Backbone interact. energy: 2.935 local terms energy: -126.483847 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -482.394586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.394586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.093458 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.235 local terms energy: -128.178668 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -491.533055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.533055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.883493 (E_RNA) where: Base-Base interactions energy: -360.806 where: short stacking energy: -134.650 Base-Backbone interact. energy: 0.591 local terms energy: -136.681104 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -609.251855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301288 (E_RNA) where: Base-Base interactions energy: -445.421 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.002 local terms energy: -163.878715 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -601.934684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.934684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288378 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.001 local terms energy: -165.049246 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -592.844044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.844044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.157390 (E_RNA) where: Base-Base interactions energy: -442.462 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.000 local terms energy: -150.694767 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -50.087 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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -586.449390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567014 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.001 local terms energy: -153.719629 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -578.188543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403667 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.310 local terms energy: -152.776794 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -46.480 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -591.459015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891224 (E_RNA) where: Base-Base interactions energy: -435.488 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.000 local terms energy: -156.402685 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -570.095883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.095883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.240052 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.001 local terms energy: -141.678318 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.796 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: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -501.619226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.619226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.678665 (E_RNA) where: Base-Base interactions energy: -372.097 where: short stacking energy: -136.712 Base-Backbone interact. energy: 0.244 local terms energy: -132.079452 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -480.117725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.117725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.652448 (E_RNA) where: Base-Base interactions energy: -373.239 where: short stacking energy: -136.697 Base-Backbone interact. energy: -0.384 local terms energy: -108.383473 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -478.102973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.102973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.990932 (E_RNA) where: Base-Base interactions energy: -355.212 where: short stacking energy: -124.616 Base-Backbone interact. energy: 0.759 local terms energy: -126.633511 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -610.768630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.768630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.009016 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.002 local terms energy: -166.311803 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -597.345433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.345433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517772 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.001 local terms energy: -156.851316 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.696 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -597.119715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.119715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.284660 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.001 local terms energy: -163.580811 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -587.954351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.053313 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.218 local terms energy: -158.740138 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -586.541334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726574 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.002 local terms energy: -151.730291 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.208 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -567.650731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.650731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.161248 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.003 local terms energy: -153.303001 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -570.091104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371751 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.014 local terms energy: -147.818621 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.832 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -501.675746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.675746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.697884 (E_RNA) where: Base-Base interactions energy: -371.745 where: short stacking energy: -139.020 Base-Backbone interact. energy: -0.368 local terms energy: -133.120827 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -504.812439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.198391 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -130.811 Base-Backbone interact. energy: 3.404 local terms energy: -140.853668 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.897 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -472.284587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.284587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.424801 (E_RNA) where: Base-Base interactions energy: -363.011 where: short stacking energy: -133.084 Base-Backbone interact. energy: 4.105 local terms energy: -114.518899 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 1.140 (S_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: 283 Temperature: 0.900000 Total energy: -611.525450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.525450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622622 (E_RNA) where: Base-Base interactions energy: -446.637 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.000 local terms energy: -164.985102 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -50.690 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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -609.164111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.164111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.257244 (E_RNA) where: Base-Base interactions energy: -450.857 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.123 local terms energy: -158.277241 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -598.386021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.386021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752280 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.001 local terms energy: -155.266269 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -48.689 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -584.130305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.364282 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.002 local terms energy: -151.420479 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.887 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -569.716758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.716758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.158526 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.180 local terms energy: -145.666592 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -575.247042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488131 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.212 local terms energy: -146.308573 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -560.140860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.140860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.322226 (E_RNA) where: Base-Base interactions energy: -413.695 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.286 local terms energy: -147.031229 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -486.522855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.522855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.594534 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -126.171 Base-Backbone interact. energy: 0.946 local terms energy: -133.022685 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -482.122579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.635834 (E_RNA) where: Base-Base interactions energy: -348.120 where: short stacking energy: -128.753 Base-Backbone interact. energy: 2.273 local terms energy: -138.788838 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -477.371862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.371862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.384326 (E_RNA) where: Base-Base interactions energy: -350.603 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.140 local terms energy: -129.231186 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -606.094332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.094332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175697 (E_RNA) where: Base-Base interactions energy: -445.076 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.002 local terms energy: -161.191386 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -595.220825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433876 (E_RNA) where: Base-Base interactions energy: -434.082 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.004 local terms energy: -161.348255 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -589.293704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.293704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.393453 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.000 local terms energy: -159.910676 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -582.471678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.471678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608023 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.867 local terms energy: -157.818020 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.134 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -582.626689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245197 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.073 local terms energy: -160.750003 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -574.035116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535702 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.005 local terms energy: -154.802121 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -553.147983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.147983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.284753 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.001 local terms energy: -134.459935 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -478.902671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.902671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.853456 (E_RNA) where: Base-Base interactions energy: -362.285 where: short stacking energy: -132.443 Base-Backbone interact. energy: 3.338 local terms energy: -123.502842 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -497.541805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.541805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.472161 (E_RNA) where: Base-Base interactions energy: -375.096 where: short stacking energy: -139.486 Base-Backbone interact. energy: 0.320 local terms energy: -123.696352 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -482.078361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.078361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.320843 (E_RNA) where: Base-Base interactions energy: -365.303 where: short stacking energy: -134.177 Base-Backbone interact. energy: 0.123 local terms energy: -121.283708 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -613.269545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.269545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.022658 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.005 local terms energy: -177.071981 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -52.336 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: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -596.279326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.349842 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.015 local terms energy: -163.471840 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.722 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -593.206913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326330 (E_RNA) where: Base-Base interactions energy: -438.222 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.002 local terms energy: -157.621039 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -585.027216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.377762 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.083 local terms energy: -154.348071 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -581.058659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.058659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.322397 (E_RNA) where: Base-Base interactions energy: -432.622 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.012 local terms energy: -148.688324 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -569.154796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.383867 (E_RNA) where: Base-Base interactions energy: -423.293 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -146.090131 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -575.456105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.456105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549454 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.012 local terms energy: -145.480089 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -498.637724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.637724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.364324 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -138.662 Base-Backbone interact. energy: 0.710 local terms energy: -137.468578 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -494.167921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.167921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.206893 (E_RNA) where: Base-Base interactions energy: -366.085 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.617 local terms energy: -130.962725 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -498.274703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.274703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.357206 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.183 local terms energy: -118.122725 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -10.275 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -39.084 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -604.574280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.574280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.758944 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.002 local terms energy: -161.391808 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -608.355007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.404968 (E_RNA) where: Base-Base interactions energy: -446.698 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.122 local terms energy: -161.584285 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.638942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.638942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.265564 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.003 local terms energy: -162.021477 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -50.800 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -582.568299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.568299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798673 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.017 local terms energy: -159.679463 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.687 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -581.261724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.261724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526399 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.087 local terms energy: -148.096176 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -570.734877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.983484 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.001 local terms energy: -141.910275 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -563.747283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894189 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.731 local terms energy: -149.304711 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -504.538308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.538308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.412418 (E_RNA) where: Base-Base interactions energy: -374.222 where: short stacking energy: -134.806 Base-Backbone interact. energy: 3.316 local terms energy: -136.506137 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 2.874 (S_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: 286 Temperature: 1.300000 Total energy: -490.325576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.325576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.250587 (E_RNA) where: Base-Base interactions energy: -358.767 where: short stacking energy: -134.050 Base-Backbone interact. energy: 0.787 local terms energy: -137.270765 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -495.938271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.938271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.849111 (E_RNA) where: Base-Base interactions energy: -377.662 where: short stacking energy: -144.328 Base-Backbone interact. energy: 6.493 local terms energy: -128.190296 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -600.399718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.593931 (E_RNA) where: Base-Base interactions energy: -444.015 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.170 local terms energy: -156.409344 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.665404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129478 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.004 local terms energy: -162.583474 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -590.980411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.063101 (E_RNA) where: Base-Base interactions energy: -448.650 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.001 local terms energy: -142.412214 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.523 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -589.780863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.021519 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.131 local terms energy: -164.022175 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -585.165664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.165664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.675784 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -174.022 Base-Backbone interact. energy: -0.067 local terms energy: -149.512139 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.364 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -573.249171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.592074 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.457 local terms energy: -149.870137 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -552.618341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.618341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.241065 (E_RNA) where: Base-Base interactions energy: -404.749 where: short stacking energy: -157.186 Base-Backbone interact. energy: 1.197 local terms energy: -149.689666 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -502.403382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.403382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.573136 (E_RNA) where: Base-Base interactions energy: -363.942 where: short stacking energy: -140.019 Base-Backbone interact. energy: 1.903 local terms energy: -141.534504 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -488.622716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.622716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.270548 (E_RNA) where: Base-Base interactions energy: -367.367 where: short stacking energy: -134.831 Base-Backbone interact. energy: 0.209 local terms energy: -122.112859 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -472.523086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.523086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.485936 (E_RNA) where: Base-Base interactions energy: -351.926 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.088 local terms energy: -124.472061 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -603.951888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.951888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123390 (E_RNA) where: Base-Base interactions energy: -441.645 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.004 local terms energy: -162.474421 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -606.154525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.154525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293790 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.280 local terms energy: -167.673728 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -50.802 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -597.379530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676974 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.001 local terms energy: -160.044570 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -589.437790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.437790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.679794 (E_RNA) where: Base-Base interactions energy: -437.086 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.042 local terms energy: -152.551937 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -576.554461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785573 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.001 local terms energy: -157.777658 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -576.580606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.580606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796867 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.671 local terms energy: -155.796298 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -48.515 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -565.595694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.595694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251010 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.161 local terms energy: -141.386160 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -489.993453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.993453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.611740 (E_RNA) where: Base-Base interactions energy: -357.313 where: short stacking energy: -137.488 Base-Backbone interact. energy: 2.316 local terms energy: -137.614127 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -491.799689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.799689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.303323 (E_RNA) where: Base-Base interactions energy: -366.527 where: short stacking energy: -138.208 Base-Backbone interact. energy: 0.169 local terms energy: -126.944575 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -492.528096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.528096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.930563 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -132.906 Base-Backbone interact. energy: -0.620 local terms energy: -123.181621 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -609.418107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.418107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.125737 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.122 local terms energy: -166.043492 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.352 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: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -604.520765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606108 (E_RNA) where: Base-Base interactions energy: -443.894 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.000 local terms energy: -160.712046 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -594.638138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.638138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.854354 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.001 local terms energy: -166.862151 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -595.210006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.690064 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.000 local terms energy: -156.987236 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.899 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -565.360354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646512 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.002 local terms energy: -140.619160 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -566.659585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.659585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832289 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.005 local terms energy: -143.986235 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -573.180801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.180801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692066 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.271 local terms energy: -154.252477 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -498.632629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.632629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.024731 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -145.562 Base-Backbone interact. energy: 2.091 local terms energy: -121.998004 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -489.665550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.644145 (E_RNA) where: Base-Base interactions energy: -357.476 where: short stacking energy: -134.084 Base-Backbone interact. energy: -0.163 local terms energy: -135.004525 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 2.979 (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: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -499.812104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.812104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546316 (E_RNA) where: Base-Base interactions energy: -384.031 where: short stacking energy: -139.147 Base-Backbone interact. energy: 1.874 local terms energy: -118.838345 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -608.616290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.616290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.753366 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.211 local terms energy: -172.648579 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -602.748439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.748439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.022870 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.002 local terms energy: -161.583480 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -593.915615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.251225 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.003 local terms energy: -159.091593 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -589.206837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.206837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.418473 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.003 local terms energy: -160.907687 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -575.284089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.284089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.551109 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.001 local terms energy: -151.733194 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -572.975882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.975882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182725 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.010 local terms energy: -150.331101 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -562.695476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912586 (E_RNA) where: Base-Base interactions energy: -416.523 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.001 local terms energy: -146.388028 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -487.269756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.269756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.436145 (E_RNA) where: Base-Base interactions energy: -351.923 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.137 local terms energy: -140.375782 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 5.166 (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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -487.425607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.425607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.947160 (E_RNA) where: Base-Base interactions energy: -351.813 where: short stacking energy: -131.281 Base-Backbone interact. energy: 0.211 local terms energy: -139.455951 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -489.080506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.080506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.686833 (E_RNA) where: Base-Base interactions energy: -365.783 where: short stacking energy: -129.983 Base-Backbone interact. energy: -0.026 local terms energy: -125.877392 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 2.606 (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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -608.807644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.807644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.418354 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.000 local terms energy: -169.067093 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -601.363638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.363638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573864 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -170.635 Base-Backbone interact. energy: 0.206 local terms energy: -161.202614 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -590.579403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.794553 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.002 local terms energy: -149.004372 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -47.669 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -588.521627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.521627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004094 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.042 local terms energy: -157.526357 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.994 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: 291 Temperature: 1.100000 Total energy: -581.496055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.194497 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.122 local terms energy: -151.472399 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -577.735191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.735191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161381 (E_RNA) where: Base-Base interactions energy: -410.200 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.000 local terms energy: -167.960962 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -567.521876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.521876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.740650 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.010 local terms energy: -152.360841 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.694 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -538.464561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.132150 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -145.156 Base-Backbone interact. energy: -0.115 local terms energy: -137.603086 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -487.989197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.989197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.063946 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -132.839 Base-Backbone interact. energy: 5.649 local terms energy: -132.722060 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -485.762127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.762127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.600956 (E_RNA) where: Base-Base interactions energy: -354.128 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.921 local terms energy: -138.389771 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -608.905075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.905075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.121232 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.156 local terms energy: -171.340516 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -602.621372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.621372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650608 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.041 local terms energy: -161.097320 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.400 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -602.361543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.361543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.485200 (E_RNA) where: Base-Base interactions energy: -435.932 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.004 local terms energy: -166.549214 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -584.828651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.828651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994391 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.000 local terms energy: -159.816720 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -581.322585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545764 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.002 local terms energy: -150.240376 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -47.964 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: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -588.121750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428413 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.041 local terms energy: -156.005443 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.058 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: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -563.736699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722020 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.004 local terms energy: -141.731067 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -499.786429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.786429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.803604 (E_RNA) where: Base-Base interactions energy: -361.103 where: short stacking energy: -130.564 Base-Backbone interact. energy: 0.600 local terms energy: -140.360244 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -489.484140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.484140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.935013 (E_RNA) where: Base-Base interactions energy: -365.926 where: short stacking energy: -136.578 Base-Backbone interact. energy: 0.037 local terms energy: -133.051873 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -449.498127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.498127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.679142 (E_RNA) where: Base-Base interactions energy: -342.600 where: short stacking energy: -131.461 Base-Backbone interact. energy: 0.245 local terms energy: -110.323593 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -610.655415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.655415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204841 (E_RNA) where: Base-Base interactions energy: -447.970 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.001 local terms energy: -163.233045 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -602.268430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.366602 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.001 local terms energy: -167.421993 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -51.748 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -596.066181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.066181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510619 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.043 local terms energy: -165.072936 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -593.616606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.616606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919259 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.003 local terms energy: -159.089060 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.941 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: 293 Temperature: 1.100000 Total energy: -578.669093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.669093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.931311 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -156.215436 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.140 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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -564.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.067263 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.001 local terms energy: -139.907516 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -47.501 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: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -571.702470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.702470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506524 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.001 local terms energy: -156.896753 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -497.668352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.668352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.570108 (E_RNA) where: Base-Base interactions energy: -376.309 where: short stacking energy: -141.135 Base-Backbone interact. energy: 8.107 local terms energy: -132.368097 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -474.072127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.072127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.006447 (E_RNA) where: Base-Base interactions energy: -351.679 where: short stacking energy: -139.449 Base-Backbone interact. energy: 0.720 local terms energy: -132.331946 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -463.929749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.929749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.907403 (E_RNA) where: Base-Base interactions energy: -331.409 where: short stacking energy: -124.227 Base-Backbone interact. energy: -0.025 local terms energy: -136.472937 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -612.894188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.894188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.055490 (E_RNA) where: Base-Base interactions energy: -443.492 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.002 local terms energy: -171.163383 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -607.078375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.078375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.422111 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.002 local terms energy: -164.999326 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -51.932 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -589.089277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.089277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348378 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.147 local terms energy: -162.149016 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.748 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -588.000577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.246679 (E_RNA) where: Base-Base interactions energy: -430.825 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.000 local terms energy: -157.421222 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -46.955 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -594.424701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532215 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.005 local terms energy: -157.277103 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.522 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: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -579.014643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.151343 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.002 local terms energy: -146.358119 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.324 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -563.227708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.227708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.504165 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.026 local terms energy: -142.283247 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -501.530823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.530823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.330884 (E_RNA) where: Base-Base interactions energy: -371.215 where: short stacking energy: -136.702 Base-Backbone interact. energy: 2.284 local terms energy: -134.399757 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. 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: -480.344692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.344692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.333383 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -125.145 Base-Backbone interact. energy: 1.949 local terms energy: -128.800721 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 2.989 (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: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -487.267938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.267938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.908247 (E_RNA) where: Base-Base interactions energy: -358.187 where: short stacking energy: -132.042 Base-Backbone interact. energy: 0.196 local terms energy: -138.917135 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -608.962177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180261 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.123 local terms energy: -166.676579 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -595.964782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.145671 (E_RNA) where: Base-Base interactions energy: -449.339 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.002 local terms energy: -146.804889 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -605.672756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.672756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.121172 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.007 local terms energy: -164.748178 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.345 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -593.462363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.462363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.700624 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -157.890253 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -574.179087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539121 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.006 local terms energy: -149.016909 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -576.113747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.113747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.411503 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.042 local terms energy: -152.512469 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -568.844954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.844954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067202 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.005 local terms energy: -147.322877 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -504.828105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.828105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.545927 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -136.035 Base-Backbone interact. energy: 0.349 local terms energy: -129.188371 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -482.083713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.083713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.548919 (E_RNA) where: Base-Base interactions energy: -359.090 where: short stacking energy: -134.268 Base-Backbone interact. energy: -0.718 local terms energy: -123.741136 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -32.567 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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -490.235073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.235073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.603956 (E_RNA) where: Base-Base interactions energy: -369.675 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.627 local terms energy: -123.322997 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -606.777025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.777025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.172074 (E_RNA) where: Base-Base interactions energy: -446.670 where: short stacking energy: -173.041 Base-Backbone interact. energy: -0.007 local terms energy: -160.495840 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -600.945133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.074923 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.122 local terms energy: -163.387912 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -599.336122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.336122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394231 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.053 local terms energy: -163.956524 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -579.900368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.228331 (E_RNA) where: Base-Base interactions energy: -429.967 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.003 local terms energy: -150.258424 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -48.738 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: 296 Temperature: 1.100000 Total energy: -589.848612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.848612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164905 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.576 local terms energy: -152.385617 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -579.895969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493038 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.001 local terms energy: -154.347196 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -575.628662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.628662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802412 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.004 local terms energy: -149.603621 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -48.864 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -501.265215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.265215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.645432 (E_RNA) where: Base-Base interactions energy: -373.974 where: short stacking energy: -139.285 Base-Backbone interact. energy: 1.416 local terms energy: -129.090485 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -471.813692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.061982 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -129.217 Base-Backbone interact. energy: 0.704 local terms energy: -131.999431 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -466.283495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.283495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.762856 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -137.208 Base-Backbone interact. energy: -0.188 local terms energy: -135.730251 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -602.690523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.797832 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.001 local terms energy: -159.249751 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -52.014 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -599.381614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630774 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.281 local terms energy: -162.752112 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -596.402592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686167 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.003 local terms energy: -160.947479 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -579.769539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.769539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.977733 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.005 local terms energy: -152.942531 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.645 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -573.968415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146398 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.008 local terms energy: -142.528219 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -576.370790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532967 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.001 local terms energy: -151.481275 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -570.540554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893372 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.130 local terms energy: -145.765690 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.157 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -515.966972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.966972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.076763 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.997 local terms energy: -139.075184 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -483.597849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.597849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.840683 (E_RNA) where: Base-Base interactions energy: -356.821 where: short stacking energy: -131.555 Base-Backbone interact. energy: -0.274 local terms energy: -127.746125 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -502.981953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.981953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.926153 (E_RNA) where: Base-Base interactions energy: -373.436 where: short stacking energy: -137.619 Base-Backbone interact. energy: 0.317 local terms energy: -132.912282 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -610.345967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.345967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.438180 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -178.934 Base-Backbone interact. energy: -0.001 local terms energy: -169.418592 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -600.165812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.165812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231091 (E_RNA) where: Base-Base interactions energy: -442.268 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.001 local terms energy: -157.962323 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -601.619312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.619312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979244 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.001 local terms energy: -171.663243 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.837 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -586.583374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.944717 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.000 local terms energy: -159.772042 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -579.940462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.940462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.299192 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.042 local terms energy: -150.109407 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -565.528126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.528126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.184395 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.002 local terms energy: -150.869683 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -531.413304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.413304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764593 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -145.786 Base-Backbone interact. energy: 1.288 local terms energy: -131.772141 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -549.506430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.506430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.786757 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.049 local terms energy: -140.098654 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -45.554 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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -536.200455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.200455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.426836 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.002 local terms energy: -128.560711 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -477.198103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.198103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.571528 (E_RNA) where: Base-Base interactions energy: -348.666 where: short stacking energy: -129.202 Base-Backbone interact. energy: 0.996 local terms energy: -130.901398 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 1.373 (S_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: 299 Temperature: 0.900000 Total energy: -606.047963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.265110 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.001 local terms energy: -171.585250 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -598.054888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299584 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.000 local terms energy: -162.897539 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.479 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: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -596.673318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743547 (E_RNA) where: Base-Base interactions energy: -446.361 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.001 local terms energy: -150.381320 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -583.269604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.269604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.335926 (E_RNA) where: Base-Base interactions energy: -443.113 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.002 local terms energy: -140.221041 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.583 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -582.884768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.884768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049354 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.003 local terms energy: -159.066269 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -583.311775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.311775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455725 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -151.354846 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -525.014255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.014255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.569844 (E_RNA) where: Base-Base interactions energy: -390.384 where: short stacking energy: -145.427 Base-Backbone interact. energy: 3.939 local terms energy: -139.276898 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -556.222505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.222505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529243 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.211 local terms energy: -143.745383 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -535.851075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.851075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.465845 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.007 local terms energy: -126.464422 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -45.405 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: 299 Temperature: 1.350000 Total energy: -459.066385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.066385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.159400 (E_RNA) where: Base-Base interactions energy: -348.184 where: short stacking energy: -132.811 Base-Backbone interact. energy: 0.474 local terms energy: -113.448711 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.222846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.222846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540831 (E_RNA) where: Base-Base interactions energy: -444.083 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.042 local terms energy: -165.415716 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -613.644565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.644565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.873134 (E_RNA) where: Base-Base interactions energy: -448.819 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.001 local terms energy: -165.053217 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -50.059 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -585.926645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.926645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.022970 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.002 local terms energy: -160.179248 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.746 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -595.718224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.026099 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -175.856 Base-Backbone interact. energy: -0.001 local terms energy: -154.771656 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -592.674824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881198 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.001 local terms energy: -152.262328 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -580.663941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.663941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.132741 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.319 local terms energy: -144.699064 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -557.853432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205770 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.000 local terms energy: -148.141145 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -494.268416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.268416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.842452 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -143.229 Base-Backbone interact. energy: 3.218 local terms energy: -115.868246 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -535.764690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.764690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.032722 (E_RNA) where: Base-Base interactions energy: -409.472 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.241 local terms energy: -126.319933 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -8.960 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -481.747069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.747069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.634539 (E_RNA) where: Base-Base interactions energy: -354.881 where: short stacking energy: -131.975 Base-Backbone interact. energy: -0.053 local terms energy: -129.701192 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -612.817580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.817580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.064182 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.002 local terms energy: -167.182419 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -51.147 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: 301 Temperature: 0.950000 Total energy: -595.930966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.930966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.435199 (E_RNA) where: Base-Base interactions energy: -445.113 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.002 local terms energy: -151.320269 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -47.991 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -593.004264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.074008 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.002 local terms energy: -162.684307 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -584.844399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.844399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.042904 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.006 local terms energy: -156.562383 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -583.903266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.903266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988570 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.044 local terms energy: -155.683105 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.899 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: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -568.719698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.883559 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.002 local terms energy: -152.194095 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -51.073 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -564.458765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014942 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.002 local terms energy: -138.949787 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -548.907549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.907549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458151 (E_RNA) where: Base-Base interactions energy: -408.038 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.002 local terms energy: -141.589730 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -502.373614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.373614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.574877 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -135.644 Base-Backbone interact. energy: -1.029 local terms energy: -119.695406 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -39.131 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -483.134381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.134381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.578249 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.808 local terms energy: -139.571971 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -607.380421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.380421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824941 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.004 local terms energy: -172.845856 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -596.241917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.241917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528174 (E_RNA) where: Base-Base interactions energy: -432.552 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.001 local terms energy: -163.974357 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -48.934 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: 302 Temperature: 1.000000 Total energy: -598.681227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.681227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766072 (E_RNA) where: Base-Base interactions energy: -443.233 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.001 local terms energy: -155.532223 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -47.239 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -579.550235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.969257 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.001 local terms energy: -148.866948 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -50.501 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -581.074223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.074223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.305476 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.003 local terms energy: -150.928787 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -576.984944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.255275 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.362 local terms energy: -149.771810 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -556.691324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.111231 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.014 local terms energy: -144.067429 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -47.254 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: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -547.983330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.983330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230240 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.003 local terms energy: -133.192403 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -516.636860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.636860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.180626 (E_RNA) where: Base-Base interactions energy: -384.663 where: short stacking energy: -140.863 Base-Backbone interact. energy: 0.445 local terms energy: -132.962828 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -486.932011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.932011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.663213 (E_RNA) where: Base-Base interactions energy: -363.990 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.720 local terms energy: -124.952949 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -602.524182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.524182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.531077 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.001 local terms energy: -165.797733 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -595.714585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.714585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997603 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.003 local terms energy: -155.595727 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -597.416455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.589985 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.001 local terms energy: -158.251806 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -589.336400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663263 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.124 local terms energy: -161.978289 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.266 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -574.399020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510388 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.001 local terms energy: -142.290903 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -560.039652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169282 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.001 local terms energy: -146.414673 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -47.064 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: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -572.805400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962912 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.215 local terms energy: -151.702531 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -50.855 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: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -509.290823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.290823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.204304 (E_RNA) where: Base-Base interactions energy: -384.182 where: short stacking energy: -149.278 Base-Backbone interact. energy: 2.656 local terms energy: -128.766901 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -537.039224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.039224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.781367 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.018 local terms energy: -143.535094 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -474.703515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.703515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.294458 (E_RNA) where: Base-Base interactions energy: -356.378 where: short stacking energy: -134.939 Base-Backbone interact. energy: 4.588 local terms energy: -124.504441 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -35.582 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: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -608.270049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.270049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.292435 (E_RNA) where: Base-Base interactions energy: -448.108 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.014 local terms energy: -160.170768 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -605.719434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.719434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.868866 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.000 local terms energy: -170.662412 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -52.597 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -594.882540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.882540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.221879 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.002 local terms energy: -158.296766 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -594.329630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392651 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.001 local terms energy: -156.390734 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -577.790009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.095085 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.020 local terms energy: -151.767048 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -564.436911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.055854 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.047 local terms energy: -152.643102 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -579.350769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.350769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465449 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.001 local terms energy: -149.898565 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -504.652443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.652443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569603 (E_RNA) where: Base-Base interactions energy: -373.793 where: short stacking energy: -146.015 Base-Backbone interact. energy: 0.275 local terms energy: -135.996706 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -549.082815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.710856 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.054 local terms energy: -140.396658 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -474.117923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.117923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.699325 (E_RNA) where: Base-Base interactions energy: -341.882 where: short stacking energy: -128.651 Base-Backbone interact. energy: -0.033 local terms energy: -134.784373 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -603.081905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.081905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341595 (E_RNA) where: Base-Base interactions energy: -446.683 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.003 local terms energy: -156.655387 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.797 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -601.292238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607029 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.005 local terms energy: -163.267293 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.219 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -600.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784716 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.002 local terms energy: -156.251042 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -585.301726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.301726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.377180 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.123 local terms energy: -150.299518 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -589.453909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019758 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.007 local terms energy: -155.017595 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -558.645086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.645086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.542487 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.290 local terms energy: -143.581902 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.359 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: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -559.457761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.457761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.116477 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.003 local terms energy: -142.463997 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -46.789 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -547.389577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.389577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.827849 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.123 local terms energy: -132.517754 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -487.279180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.134935 (E_RNA) where: Base-Base interactions energy: -364.196 where: short stacking energy: -138.618 Base-Backbone interact. energy: 4.011 local terms energy: -128.950739 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -468.108509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.108509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.686109 (E_RNA) where: Base-Base interactions energy: -354.564 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.196 local terms energy: -116.239360 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -604.388794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435152 (E_RNA) where: Base-Base interactions energy: -448.461 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.001 local terms energy: -155.972978 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -603.736887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.736887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930529 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.043 local terms energy: -162.047110 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -52.100 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -601.213465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385787 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.002 local terms energy: -159.476522 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -588.311072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449913 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.001 local terms energy: -159.408021 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -582.169199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.169199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313673 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.125 local terms energy: -163.007614 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -583.498985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.498985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235968 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.244 local terms energy: -155.953691 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -558.923068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.923068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.486312 (E_RNA) where: Base-Base interactions energy: -416.781 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.002 local terms energy: -142.702929 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -47.706 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: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -545.901646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.901646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.143344 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.001 local terms energy: -133.806020 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -484.711727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.711727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.817723 (E_RNA) where: Base-Base interactions energy: -363.688 where: short stacking energy: -145.024 Base-Backbone interact. energy: 0.710 local terms energy: -125.768771 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -478.442814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.442814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.428422 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -127.834 Base-Backbone interact. energy: 0.147 local terms energy: -121.514486 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -603.550247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.687208 (E_RNA) where: Base-Base interactions energy: -440.196 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.122 local terms energy: -163.369688 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -602.834379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.834379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852356 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.002 local terms energy: -163.272827 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -594.837853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.837853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206297 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.011271 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.587 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: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -590.234541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.234541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730497 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.003 local terms energy: -157.537949 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -576.546079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.546079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756785 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.006 local terms energy: -148.709085 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -48.563 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: 307 Temperature: 1.150000 Total energy: -586.798247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.798247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.888827 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.001 local terms energy: -157.306991 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.407 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: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -575.198033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.198033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.288387 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.166 local terms energy: -140.224564 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -544.109881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.982635 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.043 local terms energy: -133.721196 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -495.946845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.946845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.122018 (E_RNA) where: Base-Base interactions energy: -366.702 where: short stacking energy: -138.127 Base-Backbone interact. energy: 1.104 local terms energy: -131.524028 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -513.459954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.459954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.987263 (E_RNA) where: Base-Base interactions energy: -391.611 where: short stacking energy: -144.300 Base-Backbone interact. energy: 0.233 local terms energy: -122.608736 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -35.943 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -602.768701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.934162 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -174.686 Base-Backbone interact. energy: -0.003 local terms energy: -155.572605 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -602.229769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.229769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.396495 (E_RNA) where: Base-Base interactions energy: -445.444 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.041 local terms energy: -156.911199 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.276 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -593.375701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703482 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.042 local terms energy: -158.175336 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -590.123336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.209739 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.002 local terms energy: -151.136189 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -579.679199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.679199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805292 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.003 local terms energy: -162.241559 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.481 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -579.779769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.779769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012224 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.002 local terms energy: -152.750995 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -540.100691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.100691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.646426 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.175 local terms energy: -137.623292 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -567.619575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.619575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729092 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.003 local terms energy: -146.434471 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -491.037595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.037595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.975774 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -137.805 Base-Backbone interact. energy: 2.484 local terms energy: -126.142006 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -453.071205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.071205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.067823 (E_RNA) where: Base-Base interactions energy: -340.888 where: short stacking energy: -123.677 Base-Backbone interact. energy: 1.721 local terms energy: -115.475659 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -609.743128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.743128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914209 (E_RNA) where: Base-Base interactions energy: -445.216 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.003 local terms energy: -164.695518 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -603.288404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.288404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657933 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.004 local terms energy: -159.798582 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -591.756723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.135659 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.041 local terms energy: -157.363811 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.743 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -594.205899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.347908 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.001 local terms energy: -154.421025 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -51.449 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -588.973800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.973800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461361 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.003 local terms energy: -156.796691 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -582.494287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.494287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.840764 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.157 local terms energy: -156.902010 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -543.246505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.246505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717594 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.002 local terms energy: -137.297102 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -567.804277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.804277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002024 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.000 local terms energy: -160.442006 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -506.757280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.757280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.292481 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.029 local terms energy: -123.957101 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -41.117 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: 309 Temperature: 1.350000 Total energy: -456.267677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.267677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.463725 (E_RNA) where: Base-Base interactions energy: -351.102 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.185 local terms energy: -108.176143 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -607.946399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.000457 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.003 local terms energy: -167.830370 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -596.878474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.127966 (E_RNA) where: Base-Base interactions energy: -449.330 where: short stacking energy: -176.092 Base-Backbone interact. energy: -0.005 local terms energy: -147.793330 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -603.123104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.123104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.281842 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -176.453 Base-Backbone interact. energy: -0.002 local terms energy: -156.029134 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -585.151105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.151105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.582885 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.244 local terms energy: -154.559683 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -584.698041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.698041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.710927 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.001 local terms energy: -152.142701 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -591.969980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.267037 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.000 local terms energy: -159.813091 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -578.752279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.752279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308796 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.007 local terms energy: -154.390342 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -550.214362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.214362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.397666 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.003 local terms energy: -140.764508 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -517.829260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.829260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.539276 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.007 local terms energy: -134.935143 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -484.525228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.525228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.065739 (E_RNA) where: Base-Base interactions energy: -354.624 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.218 local terms energy: -133.187155 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -605.640468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.826985 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.123 local terms energy: -165.878708 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -604.405286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.405286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.734690 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.000 local terms energy: -161.585481 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.604 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: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -594.912428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037200 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.059 local terms energy: -159.074117 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -585.198303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.725008 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.023 local terms energy: -157.773166 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -571.177835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.177835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.303254 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.003 local terms energy: -135.138360 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -586.046313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.198628 (E_RNA) where: Base-Base interactions energy: -440.710 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.001 local terms energy: -145.487774 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -50.711 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -585.300688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507418 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.002 local terms energy: -155.185378 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -47.663 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: 311 Temperature: 1.250000 Total energy: -554.750759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173464 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.172 local terms energy: -145.968588 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -520.674407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.674407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.200813 (E_RNA) where: Base-Base interactions energy: -392.691 where: short stacking energy: -146.208 Base-Backbone interact. energy: 0.936 local terms energy: -129.446354 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -43.746 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -481.427430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.427430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.061137 (E_RNA) where: Base-Base interactions energy: -364.170 where: short stacking energy: -133.554 Base-Backbone interact. energy: 0.536 local terms energy: -121.442509 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -610.413083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.413083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657377 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.001 local terms energy: -169.433646 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -603.900247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.198298 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.002 local terms energy: -166.123115 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -589.697248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.697248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144922 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.001 local terms energy: -157.128701 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -586.724864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887021 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.001 local terms energy: -164.323155 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.427247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661982 (E_RNA) where: Base-Base interactions energy: -434.701 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.001 local terms energy: -147.981524 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -568.447424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.447424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.792546 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.314 local terms energy: -146.412285 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -47.832 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -569.446746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.446746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052895 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.002 local terms energy: -156.408785 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -561.447407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.447407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.866379 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.006 local terms energy: -154.995563 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -502.187923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.187923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.355567 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -143.877 Base-Backbone interact. energy: 1.706 local terms energy: -127.074470 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 2.168 (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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -467.856107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.856107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.331431 (E_RNA) where: Base-Base interactions energy: -352.268 where: short stacking energy: -127.259 Base-Backbone interact. energy: 0.283 local terms energy: -116.857356 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -605.728300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.823634 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.340261 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -48.642 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: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -611.675770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.675770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.883105 (E_RNA) where: Base-Base interactions energy: -448.907 where: short stacking energy: -174.938 Base-Backbone interact. energy: -0.003 local terms energy: -163.201920 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -594.133361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.133361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569797 (E_RNA) where: Base-Base interactions energy: -438.601 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.123 local terms energy: -155.846443 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.379 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -587.828566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998118 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.003 local terms energy: -157.603047 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.827 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -582.826411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.044999 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.282 local terms energy: -147.948773 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.449 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -578.666275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.163228 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.606 local terms energy: -160.144112 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.389 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -553.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.918598 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.021 local terms energy: -139.266169 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -48.366 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -516.688205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.688205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.382689 (E_RNA) where: Base-Base interactions energy: -387.792 where: short stacking energy: -141.253 Base-Backbone interact. energy: 0.962 local terms energy: -130.553209 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -42.688 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: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -554.449973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.449973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892590 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.122 local terms energy: -151.259012 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -46.323 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: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -486.937747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.937747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.187947 (E_RNA) where: Base-Base interactions energy: -370.779 where: short stacking energy: -132.602 Base-Backbone interact. energy: 3.214 local terms energy: -120.625351 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 1.250 (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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -612.134581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.134581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430766 (E_RNA) where: Base-Base interactions energy: -447.045 where: short stacking energy: -174.558 Base-Backbone interact. energy: -0.002 local terms energy: -165.661238 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -609.321932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.321932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.440220 (E_RNA) where: Base-Base interactions energy: -445.870 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.000 local terms energy: -163.570209 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -51.873 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -598.003738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.003738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.495697 (E_RNA) where: Base-Base interactions energy: -439.510 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.223 local terms energy: -158.762299 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -592.555810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649411 (E_RNA) where: Base-Base interactions energy: -442.431 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.001 local terms energy: -150.217885 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.841 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -588.898118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.898118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982346 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.001 local terms energy: -158.391949 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -571.481488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050498 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.001 local terms energy: -143.931577 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -528.759710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.759710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113690 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -145.318 Base-Backbone interact. energy: 0.561 local terms energy: -133.873633 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -42.156 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: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -545.050274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123324 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.009 local terms energy: -143.850858 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -49.604 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -557.403952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.403952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.844080 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.475 local terms energy: -140.446030 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -50.110 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: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -478.607579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.607579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.352474 (E_RNA) where: Base-Base interactions energy: -357.750 where: short stacking energy: -134.227 Base-Backbone interact. energy: 2.319 local terms energy: -124.921673 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 1.745 (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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -609.234034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.234034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.456440 (E_RNA) where: Base-Base interactions energy: -446.430 where: short stacking energy: -174.487 Base-Backbone interact. energy: -0.001 local terms energy: -163.486208 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -603.307039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.307039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.564871 (E_RNA) where: Base-Base interactions energy: -438.458 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.279 local terms energy: -164.827182 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -50.961 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: 315 Temperature: 1.000000 Total energy: -596.342197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666497 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.001 local terms energy: -161.088295 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -594.273191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457370 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.001 local terms energy: -160.817925 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -575.215813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350868 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.001 local terms energy: -160.617620 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -577.713954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.478505 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.001 local terms energy: -162.697555 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -514.281392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.281392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.571563 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.962 local terms energy: -116.364997 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -559.417878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.417878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.828672 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.004 local terms energy: -145.822098 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -566.823530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.823530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.927702 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.001 local terms energy: -146.415820 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -47.687 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: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -494.747542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.747542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.332763 (E_RNA) where: Base-Base interactions energy: -367.352 where: short stacking energy: -140.122 Base-Backbone interact. energy: -0.581 local terms energy: -132.399778 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.148514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.148514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.248955 (E_RNA) where: Base-Base interactions energy: -445.243 where: short stacking energy: -175.397 Base-Backbone interact. energy: -0.011 local terms energy: -161.497723 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -611.437816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.437816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.696693 (E_RNA) where: Base-Base interactions energy: -448.385 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.000 local terms energy: -163.365497 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.713908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.713908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819168 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.000 local terms energy: -156.656493 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -584.637942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.915550 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -164.979 Base-Backbone interact. energy: 4.049 local terms energy: -162.141887 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -590.966284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380973 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.000 local terms energy: -165.444308 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.065 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -568.511282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597261 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -161.388 Base-Backbone interact. energy: 0.181 local terms energy: -140.060214 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -47.547 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: 316 Temperature: 1.200000 Total energy: -570.875678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.875678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349522 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.000 local terms energy: -150.262131 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.401 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -525.283361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.283361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.067917 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.397 local terms energy: -135.312560 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -502.934038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.934038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952412 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -139.107 Base-Backbone interact. energy: 4.595 local terms energy: -132.652019 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -540.125849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.125849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.499409 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.011 local terms energy: -126.954786 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -49.388 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -608.836495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.836495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.348759 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.003 local terms energy: -166.527012 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -605.468655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.468655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.621508 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -175.801 Base-Backbone interact. energy: -0.002 local terms energy: -164.170144 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -597.448308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.448308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.087538 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.002 local terms energy: -155.062942 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -593.128233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262056 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -164.376 Base-Backbone interact. energy: 0.390 local terms energy: -159.420627 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -582.845509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.845509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.234602 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.001 local terms energy: -153.774579 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -574.737007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.737007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089450 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.081 local terms energy: -149.866544 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -564.008318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.008318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.422907 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.001 local terms energy: -137.153969 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -517.247327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.247327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.668677 (E_RNA) where: Base-Base interactions energy: -391.201 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.627 local terms energy: -125.840521 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -516.884733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.884733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.548584 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -141.871 Base-Backbone interact. energy: 1.378 local terms energy: -139.677708 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -534.520215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.520215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.002313 (E_RNA) where: Base-Base interactions energy: -396.531 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.009 local terms energy: -138.462182 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -613.448993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.448993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.566526 (E_RNA) where: Base-Base interactions energy: -445.403 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.000 local terms energy: -168.362903 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -615.784276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.784276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.872714 (E_RNA) where: Base-Base interactions energy: -446.241 where: short stacking energy: -176.642 Base-Backbone interact. energy: -0.161 local terms energy: -169.470533 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -52.872 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -598.578577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841357 (E_RNA) where: Base-Base interactions energy: -442.860 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.001 local terms energy: -155.980752 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.706 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.683666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749007 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.009 local terms energy: -166.302296 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -578.181767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373546 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.002 local terms energy: -151.735785 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -572.895192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988117 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.001 local terms energy: -153.649646 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -47.803 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -562.652438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819869 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.008 local terms energy: -143.714789 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.770 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: 318 Temperature: 1.250000 Total energy: -528.716464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.716464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.336705 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.130 local terms energy: -134.410133 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -41.480 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: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -550.479731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.479731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.920507 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.018 local terms energy: -137.794244 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -491.843800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.843800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.884190 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -138.729 Base-Backbone interact. energy: 2.900 local terms energy: -127.131929 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -607.649265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.649265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.825533 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.001 local terms energy: -166.263607 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -595.977469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198191 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.002 local terms energy: -158.957836 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.511 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -599.215009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.215009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508548 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.004 local terms energy: -159.771931 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.483 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -579.313515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.313515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.728597 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.008 local terms energy: -156.757824 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -575.914397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195745 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.034 local terms energy: -141.256952 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -46.852 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: 319 Temperature: 1.150000 Total energy: -579.590349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.941732 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.010 local terms energy: -154.440856 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -47.525 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: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -566.971361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.635729 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.002 local terms energy: -147.515084 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -48.837 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -566.191719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.191719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414922 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.007 local terms energy: -138.584456 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -510.933795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.933795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.434091 (E_RNA) where: Base-Base interactions energy: -385.432 where: short stacking energy: -137.178 Base-Backbone interact. energy: 0.463 local terms energy: -126.967928 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -492.927984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.927984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.211522 (E_RNA) where: Base-Base interactions energy: -371.655 where: short stacking energy: -139.835 Base-Backbone interact. energy: 2.216 local terms energy: -125.771903 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 2.284 (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: 320 Temperature: 0.900000 Total energy: -609.385594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.385594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822524 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.003 local terms energy: -169.742966 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -605.162696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.162696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244199 (E_RNA) where: Base-Base interactions energy: -441.989 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.003 local terms energy: -163.252339 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.638 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -591.344922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.344922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.561074 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.001 local terms energy: -158.251176 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -49.312 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -583.399861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.794835 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.043 local terms energy: -151.844184 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -587.740650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.740650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899479 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.001 local terms energy: -158.983848 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -46.776 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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -572.757704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.549790 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.005 local terms energy: -152.271244 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -569.865478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.865478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.141212 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.588 local terms energy: -147.309893 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -550.878356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.878356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687324 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.160 local terms energy: -148.471498 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -526.684985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.684985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.978519 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -146.995 Base-Backbone interact. energy: -1.000 local terms energy: -126.080994 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -38.497 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -502.212586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.212586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.468072 (E_RNA) where: Base-Base interactions energy: -367.955 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.556 local terms energy: -137.957482 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -37.817 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -613.068649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.068649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.274940 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.001 local terms energy: -172.399659 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -598.668628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.668628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941801 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -173.786 Base-Backbone interact. energy: -0.029 local terms energy: -155.313810 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -52.111 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -596.381494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735434 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.006 local terms energy: -164.129908 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -51.104 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -595.027112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.148734 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.001 local terms energy: -164.886628 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -49.321 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -574.876020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.876020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027996 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.001 local terms energy: -147.815121 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -567.963940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.963940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207532 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.311 local terms energy: -144.746285 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -569.057866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.303117 (E_RNA) where: Base-Base interactions energy: -420.071 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.011 local terms energy: -149.221280 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -520.034777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.034777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.356872 (E_RNA) where: Base-Base interactions energy: -394.215 where: short stacking energy: -146.311 Base-Backbone interact. energy: 2.235 local terms energy: -128.376138 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -38.468 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: 321 Temperature: 1.300000 Total energy: -541.393787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876566 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.005 local terms energy: -125.481392 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -501.218681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.218681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.304229 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.165 local terms energy: -128.974434 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 2.086 (S_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: 322 Temperature: 0.900000 Total energy: -608.262717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.262717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.354557 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.005 local terms energy: -166.350041 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.896 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: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -605.254679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.612233 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.003 local terms energy: -174.914552 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -595.535283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583548 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.042 local terms energy: -167.911555 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.111 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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -590.190360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.190360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374007 (E_RNA) where: Base-Base interactions energy: -433.569 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.001 local terms energy: -156.804334 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -46.811 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: 322 Temperature: 1.100000 Total energy: -587.671700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.025994 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.003 local terms energy: -158.456145 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -570.082831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360712 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.001 local terms energy: -155.046097 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -579.774710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022772 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.041 local terms energy: -157.850012 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.262 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -521.037860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.037860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605904 (E_RNA) where: Base-Base interactions energy: -397.563 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.068 local terms energy: -125.334914 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -562.869933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234838 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.011 local terms energy: -142.858102 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -480.164776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.164776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.267897 (E_RNA) where: Base-Base interactions energy: -365.779 where: short stacking energy: -135.640 Base-Backbone interact. energy: 1.092 local terms energy: -116.581011 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -35.422 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -602.125417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.125417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.568214 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.003 local terms energy: -164.709742 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -602.558015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930414 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.000 local terms energy: -163.085576 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -606.473954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.473954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.673603 (E_RNA) where: Base-Base interactions energy: -449.833 where: short stacking energy: -177.688 Base-Backbone interact. energy: -0.083 local terms energy: -156.757732 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -591.040147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.040147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503835 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.002 local terms energy: -158.534153 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -583.212288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.212288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.469366 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.000 local terms energy: -156.495267 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -576.910984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540134 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -162.204 Base-Backbone interact. energy: 0.437 local terms energy: -153.213590 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -561.115442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.115442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.466853 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.007 local terms energy: -144.064681 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -561.100695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.100695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.294533 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.001 local terms energy: -147.885661 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -518.632608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.632608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.169669 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.307 local terms energy: -128.926279 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -486.511742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.511742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.110009 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -139.204 Base-Backbone interact. energy: 0.753 local terms energy: -114.636416 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -613.975615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.975615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.550199 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.001 local terms energy: -177.709874 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -51.559 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: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -600.784372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.784372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.105663 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -175.882 Base-Backbone interact. energy: -0.003 local terms energy: -163.329771 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -597.560405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625249 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.001 local terms energy: -165.492927 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -584.369369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.369369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715147 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.002 local terms energy: -153.854105 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -579.922324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.922324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.416668 (E_RNA) where: Base-Base interactions energy: -417.768 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.004 local terms energy: -162.644636 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -569.741955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.340023 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.015 local terms energy: -157.160880 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -566.306878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.306878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.597875 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.001 local terms energy: -146.533132 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -46.769 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: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -572.026913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700602 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.042 local terms energy: -144.528146 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.031 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -517.129288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.129288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.132284 (E_RNA) where: Base-Base interactions energy: -375.120 where: short stacking energy: -135.286 Base-Backbone interact. energy: 3.492 local terms energy: -146.503608 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -488.178685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.178685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.127343 (E_RNA) where: Base-Base interactions energy: -370.178 where: short stacking energy: -136.477 Base-Backbone interact. energy: 2.142 local terms energy: -121.092005 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -608.085467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.085467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.886302 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.632 local terms energy: -170.113224 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -599.574259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.574259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957424 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.000 local terms energy: -163.094863 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -590.731801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.963368 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.380 local terms energy: -154.852873 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -582.146122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647806 (E_RNA) where: Base-Base interactions energy: -437.873 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.216 local terms energy: -144.558517 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -583.108601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.267278 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.006 local terms energy: -152.744694 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.452 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -575.632665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817888 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.017 local terms energy: -147.235089 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.295 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -575.704003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.704003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.867721 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.007 local terms energy: -151.050329 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -561.435329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.435329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691825 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.005 local terms energy: -135.356430 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -511.802074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.802074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.357073 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.005 local terms energy: -122.438517 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -495.129011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.129011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.279011 (E_RNA) where: Base-Base interactions energy: -358.901 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.397 local terms energy: -137.980850 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -607.630732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.630732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.831334 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.000 local terms energy: -165.964910 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -609.425010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.425010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.550490 (E_RNA) where: Base-Base interactions energy: -437.713 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.001 local terms energy: -171.836454 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.350 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -594.930982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.930982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066724 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.013 local terms energy: -165.679577 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -592.134871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.363754 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.001 local terms energy: -156.893599 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -48.489 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: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -568.283111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497153 (E_RNA) where: Base-Base interactions energy: -425.193 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -143.303232 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -594.749592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.749592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522211 (E_RNA) where: Base-Base interactions energy: -435.985 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.000 local terms energy: -159.536254 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -568.450803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.450803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.893621 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -145.219833 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -561.495044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.495044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032360 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.014 local terms energy: -150.969510 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -532.459450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.459450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188922 (E_RNA) where: Base-Base interactions energy: -395.419 where: short stacking energy: -145.139 Base-Backbone interact. energy: 0.229 local terms energy: -137.999331 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -488.409587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.409587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.228217 (E_RNA) where: Base-Base interactions energy: -361.800 where: short stacking energy: -137.947 Base-Backbone interact. energy: 0.171 local terms energy: -128.599281 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -609.665100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.725808 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.001 local terms energy: -166.114628 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -609.845593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.845593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.919345 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.002 local terms energy: -168.491577 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -607.122454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.122454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.193229 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.281 local terms energy: -171.820353 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -594.334825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.334825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.692240 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.284 local terms energy: -157.322485 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -52.792 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: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -563.952962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.071090 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.005 local terms energy: -145.133122 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -581.275570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.850149 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.022 local terms energy: -157.337545 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -50.472 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -578.052281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.052281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516768 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.042 local terms energy: -152.929458 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -553.800010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.800010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.971352 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -159.439 Base-Backbone interact. energy: 0.051 local terms energy: -148.426754 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -516.125845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.125845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.034302 (E_RNA) where: Base-Base interactions energy: -387.279 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.058 local terms energy: -129.697961 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -492.611542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.611542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.059056 (E_RNA) where: Base-Base interactions energy: -364.805 where: short stacking energy: -135.777 Base-Backbone interact. energy: -0.378 local terms energy: -128.876126 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -605.989707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.989707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.130639 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.401 local terms energy: -169.277671 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -613.646970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.646970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.889273 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.001 local terms energy: -165.678007 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -594.088531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.332235 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.123 local terms energy: -158.527997 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -602.576456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725953 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.005 local terms energy: -157.353443 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -581.334343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561680 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.826 local terms energy: -159.422501 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -48.853 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -572.001235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363900 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.002 local terms energy: -148.620672 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -581.639938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873821 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.002 local terms energy: -145.782951 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.703 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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -559.427311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.983515 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.324 local terms energy: -151.410403 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -493.928268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.928268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.814643 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -136.778 Base-Backbone interact. energy: 1.140 local terms energy: -129.114807 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -36.952 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: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -494.046568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.046568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.307456 (E_RNA) where: Base-Base interactions energy: -385.022 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.455 local terms energy: -110.012095 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -609.967177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.967177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197807 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.005 local terms energy: -168.618968 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -604.496541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.757360 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.002 local terms energy: -164.796607 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.786604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.786604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.997792 (E_RNA) where: Base-Base interactions energy: -440.722 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.003 local terms energy: -159.272501 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -51.467 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -586.396175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690115 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.412 local terms energy: -144.681679 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -584.651525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135179 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.004 local terms energy: -161.677165 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -583.051025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.051025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719252 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.043 local terms energy: -155.633406 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -563.607578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.607578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.759040 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.156 local terms energy: -164.012519 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -46.008 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -499.545695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.545695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.992188 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -137.205 Base-Backbone interact. energy: 1.226 local terms energy: -125.085900 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -38.016 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -546.224313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.224313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.660536 (E_RNA) where: Base-Base interactions energy: -406.112 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.001 local terms energy: -140.548332 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -47.299 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -529.236078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.236078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.700660 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.004 local terms energy: -134.310787 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.704004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.704004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085174 (E_RNA) where: Base-Base interactions energy: -446.022 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.003 local terms energy: -161.823863 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -606.974774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.113225 (E_RNA) where: Base-Base interactions energy: -449.981 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.002 local terms energy: -157.130728 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -587.539035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770422 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.365 local terms energy: -164.958025 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -584.578150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.877942 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.004 local terms energy: -151.918936 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -575.519306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.896405 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.000 local terms energy: -140.791599 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.855 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -570.937018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.937018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275382 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.001 local terms energy: -141.477013 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -48.474 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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -577.713942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066814 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.004 local terms energy: -150.802000 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -47.999 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -493.018319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.018319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.124074 (E_RNA) where: Base-Base interactions energy: -373.021 where: short stacking energy: -135.447 Base-Backbone interact. energy: 0.490 local terms energy: -122.592954 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -36.794 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: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -543.817498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.817498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.726279 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -152.429 Base-Backbone interact. energy: 0.106 local terms energy: -138.881863 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -531.485899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.485899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.100727 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.288 local terms energy: -135.579664 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -612.619435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.619435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.683082 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.001 local terms energy: -171.690560 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -594.031824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121170 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.001 local terms energy: -157.754704 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -595.572908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.572908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797682 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.001 local terms energy: -152.300332 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.824001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.886800 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.001 local terms energy: -154.775901 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -591.584068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.639100 (E_RNA) where: Base-Base interactions energy: -426.694 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.041 local terms energy: -164.903647 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -49.719 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: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -578.159201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.159201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.478089 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.290 local terms energy: -154.755374 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -559.803776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227493 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.363 local terms energy: -140.564800 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -558.908930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.062067 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.045 local terms energy: -134.827363 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -501.256293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.256293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.240058 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -140.222 Base-Backbone interact. energy: 5.610 local terms energy: -137.969667 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -548.343369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.343369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.728369 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.002 local terms energy: -126.106985 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.488716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.488716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.737189 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -179.368 Base-Backbone interact. energy: -0.002 local terms energy: -168.624123 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -601.768861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.893275 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.216 local terms energy: -160.893457 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -592.327284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600850 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.243 local terms energy: -164.066428 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -51.777 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.861366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.861366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.238926 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.001 local terms energy: -157.293593 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -50.223 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: 332 Temperature: 1.100000 Total energy: -589.853621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.366761 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.001 local terms energy: -153.775549 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -585.623887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831919 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.001 local terms energy: -164.800890 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.996 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -562.772294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.943656 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.157 local terms energy: -139.555421 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -550.585672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.585672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.197243 (E_RNA) where: Base-Base interactions energy: -402.423 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.009 local terms energy: -148.765618 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -550.731554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.832484 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.021 local terms energy: -144.304930 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -49.804 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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -485.996274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.996274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.482199 (E_RNA) where: Base-Base interactions energy: -363.500 where: short stacking energy: -136.762 Base-Backbone interact. energy: 0.807 local terms energy: -125.789039 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -614.304080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.304080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.466401 (E_RNA) where: Base-Base interactions energy: -447.640 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.001 local terms energy: -166.825445 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -603.159810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.159810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.229617 (E_RNA) where: Base-Base interactions energy: -443.286 where: short stacking energy: -168.438 Base-Backbone interact. energy: 0.322 local terms energy: -160.264996 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -592.079244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338367 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.004 local terms energy: -162.843580 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -586.509280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.509280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731753 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.006 local terms energy: -150.202496 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -50.570 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -582.238151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465193 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.001 local terms energy: -151.360466 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -50.641 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -578.182795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244990 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.001 local terms energy: -150.444920 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -568.141473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496510 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.002 local terms energy: -142.933000 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -553.061281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.671336 (E_RNA) where: Base-Base interactions energy: -415.149 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.012 local terms energy: -138.510718 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -544.073277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.775649 (E_RNA) where: Base-Base interactions energy: -407.602 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.214 local terms energy: -136.959200 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -49.343 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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -497.098833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.098833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.112692 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.074 local terms energy: -123.323291 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -608.950721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.950721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.256618 (E_RNA) where: Base-Base interactions energy: -445.887 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.015 local terms energy: -163.354414 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -601.353075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.353075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.728428 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.004 local terms energy: -163.522832 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -593.979627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.177638 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.007 local terms energy: -157.416288 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -594.818209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.818209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989405 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.124 local terms energy: -157.439806 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -50.262 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: 334 Temperature: 1.100000 Total energy: -584.498362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.498362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763937 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.003 local terms energy: -155.060911 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -571.539320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.539320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654938 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.001 local terms energy: -147.008744 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -561.734768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.734768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.104724 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.023 local terms energy: -142.699710 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -45.151 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -562.763143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.763143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273632 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.018 local terms energy: -148.189521 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -48.837 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -543.812422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.812422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.246851 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.001 local terms energy: -140.922151 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -492.070093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.821699 (E_RNA) where: Base-Base interactions energy: -361.009 where: short stacking energy: -128.578 Base-Backbone interact. energy: -0.020 local terms energy: -132.792207 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -606.656766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.656766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091563 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -174.142 Base-Backbone interact. energy: 2.220 local terms energy: -164.942515 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -605.806767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.806767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192073 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.156 local terms energy: -170.317335 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -592.964213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089865 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.000 local terms energy: -160.880954 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -591.963245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252722 (E_RNA) where: Base-Base interactions energy: -430.091 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.011 local terms energy: -162.151434 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -584.807107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.807107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098687 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.001 local terms energy: -159.249306 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -569.389124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563738 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.102 local terms energy: -147.861842 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -564.460717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.460717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689034 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.001 local terms energy: -146.727465 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -563.357657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130540 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.170 local terms energy: -148.942729 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -544.685319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.685319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.021728 (E_RNA) where: Base-Base interactions energy: -400.288 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.001 local terms energy: -145.062319 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -501.247332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.247332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.506762 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -136.630 Base-Backbone interact. energy: 1.068 local terms energy: -128.701194 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -613.789148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.789148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.886193 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.004 local terms energy: -168.539751 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.652 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -605.541383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.541383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900936 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.003 local terms energy: -162.459376 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -592.818697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.023729 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.042 local terms energy: -157.452607 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -50.636 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -588.810146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135985 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.002 local terms energy: -159.002212 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.210 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: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -581.554428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.879112 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.006 local terms energy: -149.299171 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -580.792850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.792850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040280 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -149.988757 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -556.052572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.052572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629095 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.001 local terms energy: -139.411932 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -572.436409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.436409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777800 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.084 local terms energy: -145.742417 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -558.371795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.371795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.715114 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.001 local terms energy: -140.910461 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -470.864720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.864720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.315600 (E_RNA) where: Base-Base interactions energy: -350.802 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.006 local terms energy: -122.506857 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -612.234074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.234074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.570590 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.000 local terms energy: -168.661658 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -602.258968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.528399 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.415 local terms energy: -160.439853 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -599.509526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.543258 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.127 local terms energy: -152.343292 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.795 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -586.658144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.964861 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.159 local terms energy: -161.075723 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -584.474018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905762 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.001 local terms energy: -165.075377 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -579.905143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315273 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.001 local terms energy: -151.653557 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -560.013032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.013032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.452126 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.004 local terms energy: -148.425286 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -555.642584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.642584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.906827 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.309 local terms energy: -136.444360 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -556.360407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.922073 (E_RNA) where: Base-Base interactions energy: -412.022 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.001 local terms energy: -146.036838 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -472.741001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.741001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.306649 (E_RNA) where: Base-Base interactions energy: -363.299 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.015 local terms energy: -109.992932 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -610.899286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.899286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109009 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.003 local terms energy: -169.308649 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.372 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: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -609.002905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.002905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.062447 (E_RNA) where: Base-Base interactions energy: -445.458 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.002 local terms energy: -163.648896 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -591.423497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.423497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844944 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.002 local terms energy: -157.383784 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -48.706 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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -594.661429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.661429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.115478 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.029 local terms energy: -168.503772 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -575.994039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.994039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336575 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.000 local terms energy: -145.428451 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -577.254310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784665 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.123 local terms energy: -148.518408 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -573.395234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.504553 (E_RNA) where: Base-Base interactions energy: -426.945 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.001 local terms energy: -146.557818 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -564.732505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296685 (E_RNA) where: Base-Base interactions energy: -407.397 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.014 local terms energy: -157.885113 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.631 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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -553.953321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.953321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.225544 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.131 local terms energy: -126.949623 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -466.921288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.921288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.015248 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.084 local terms energy: -103.191306 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -34.566 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: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.618604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979528 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.000 local terms energy: -168.733947 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -599.438557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.456826 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.012 local terms energy: -164.271087 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -595.340189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555106 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.165 local terms energy: -159.922180 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.362 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: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -586.887521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016407 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.001 local terms energy: -150.124089 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -581.143199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672379 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.018 local terms energy: -149.064310 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -575.427538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608679 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.007 local terms energy: -138.651956 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.360 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -570.175827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.175827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590580 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.000 local terms energy: -149.894452 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -550.309863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.309863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.556665 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.043 local terms energy: -132.317244 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -555.668594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.668594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903515 (E_RNA) where: Base-Base interactions energy: -404.709 where: short stacking energy: -160.875 Base-Backbone interact. energy: 2.042 local terms energy: -153.236046 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -50.400 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: 339 Temperature: 1.350000 Total energy: -468.900397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.900397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.975350 (E_RNA) where: Base-Base interactions energy: -355.642 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.464 local terms energy: -118.868616 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -604.843285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.980691 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.000 local terms energy: -162.381240 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -606.860533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.860533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.032164 (E_RNA) where: Base-Base interactions energy: -447.701 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.123 local terms energy: -159.207791 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -51.306 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -591.726341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.726341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.942691 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.004 local terms energy: -163.681248 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.151355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.151355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.345705 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.016 local terms energy: -151.796872 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -50.285 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -585.045560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168742 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -162.950 Base-Backbone interact. energy: 0.607 local terms energy: -156.954257 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.586 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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -581.718851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.718851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274266 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.126 local terms energy: -154.258515 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -560.352274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138826 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.001 local terms energy: -134.199691 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -573.117896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.117896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.335000 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -166.131 Base-Backbone interact. energy: 0.944 local terms energy: -147.433222 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -550.843733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.843733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331832 (E_RNA) where: Base-Base interactions energy: -411.542 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.024 local terms energy: -140.766594 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -478.615298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.615298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.863653 (E_RNA) where: Base-Base interactions energy: -359.701 where: short stacking energy: -135.570 Base-Backbone interact. energy: 1.598 local terms energy: -124.760013 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 4.248 (S_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: 341 Temperature: 0.900000 Total energy: -598.039436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.039436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.234536 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.002 local terms energy: -157.903340 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -602.328132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.328132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516845 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -174.588 Base-Backbone interact. energy: -0.001 local terms energy: -158.974940 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.122 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -588.070649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.553245 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.001 local terms energy: -151.927239 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -588.176792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.617373 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.280 local terms energy: -153.824471 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -48.707 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -591.527752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.527752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.702647 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.007 local terms energy: -157.069634 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -579.177150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.177150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375382 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.000 local terms energy: -150.701722 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -570.901638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.901638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.292052 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -162.581 Base-Backbone interact. energy: 0.003 local terms energy: -148.544080 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -563.587777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933679 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.575 local terms energy: -146.203723 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -561.215853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.215853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652259 (E_RNA) where: Base-Base interactions energy: -406.473 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.042 local terms energy: -155.136980 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -47.572 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: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -477.241820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.241820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.129922 (E_RNA) where: Base-Base interactions energy: -357.014 where: short stacking energy: -131.535 Base-Backbone interact. energy: -0.269 local terms energy: -121.846485 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -32.570 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: 342 Temperature: 0.900000 Total energy: -612.353940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.353940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.971495 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.000 local terms energy: -173.739332 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -49.643 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -594.993275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.993275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142866 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.000 local terms energy: -157.909744 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -595.118443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.271225 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.002 local terms energy: -156.124583 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.860 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: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -586.608770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988399 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.002 local terms energy: -147.168074 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -579.005788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358863 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.000 local terms energy: -160.200608 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -569.716838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.716838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226763 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.001 local terms energy: -153.471370 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -569.621629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.836101 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.004 local terms energy: -140.564938 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -48.326 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -550.882049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.882049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324695 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.052 local terms energy: -130.877961 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -558.881907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.881907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038133 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.002 local terms energy: -137.824657 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -481.298858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.298858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.299538 (E_RNA) where: Base-Base interactions energy: -356.594 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.671 local terms energy: -128.035178 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -610.334755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.334755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.590140 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.000 local terms energy: -165.288255 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -599.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101330 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.002 local terms energy: -166.150879 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -594.168833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.168833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365373 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -174.717 Base-Backbone interact. energy: -0.001 local terms energy: -159.719906 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -51.218 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -586.722042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.941713 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.002 local terms energy: -150.141043 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -579.276777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.276777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019907 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.001 local terms energy: -152.427084 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -575.687708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935544 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.001 local terms energy: -152.522747 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -562.847886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.847886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477839 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.001 local terms energy: -150.462586 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -560.278697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.278697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866020 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.002 local terms energy: -136.815500 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -546.033818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.033818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383979 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.013 local terms energy: -139.875259 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -467.867861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.867861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.737342 (E_RNA) where: Base-Base interactions energy: -339.793 where: short stacking energy: -129.947 Base-Backbone interact. energy: -0.668 local terms energy: -130.276254 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.358326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.358326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.486023 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.008 local terms energy: -167.124310 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -607.790283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.790283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.055083 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.001 local terms energy: -163.301516 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -595.052516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202589 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.000 local terms energy: -164.479031 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -49.723 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: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -593.115232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428109 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.002 local terms energy: -157.043172 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -579.130114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.130114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.809200 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.041 local terms energy: -152.522954 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -48.991 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -566.519765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.519765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958105 (E_RNA) where: Base-Base interactions energy: -418.964 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.001 local terms energy: -147.993396 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -48.985 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: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -571.361841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.611118 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.226 local terms energy: -153.870156 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -571.533351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.832294 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.001 local terms energy: -151.517566 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -50.226 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -537.060509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.060509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.209443 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.032 local terms energy: -123.336745 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -4.081 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -47.910 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: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -475.488432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.488432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.938280 (E_RNA) where: Base-Base interactions energy: -350.371 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.335 local terms energy: -126.231812 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -611.108109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.108109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243719 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -174.323 Base-Backbone interact. energy: -1.205 local terms energy: -168.997087 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -599.616009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.718837 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -162.972 Base-Backbone interact. energy: 1.499 local terms energy: -164.196777 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -50.796 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -588.193464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385021 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.001 local terms energy: -159.661108 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -594.110759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149753 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.009 local terms energy: -166.343264 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -582.590020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.590020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791240 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.001 local terms energy: -155.693136 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -583.751234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.875216 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.042 local terms energy: -157.309020 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -48.798 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: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -564.149423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.149423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683401 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.002 local terms energy: -145.614569 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -563.999654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.999654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328830 (E_RNA) where: Base-Base interactions energy: -416.804 where: short stacking energy: -167.188 Base-Backbone interact. energy: 0.607 local terms energy: -148.132731 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -540.215650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561594 (E_RNA) where: Base-Base interactions energy: -396.682 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.215 local terms energy: -143.664663 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -479.261930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.261930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.848077 (E_RNA) where: Base-Base interactions energy: -361.498 where: short stacking energy: -135.389 Base-Backbone interact. energy: 1.591 local terms energy: -121.941010 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 2.586 (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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -605.611343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.611343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.755229 (E_RNA) where: Base-Base interactions energy: -445.764 where: short stacking energy: -176.741 Base-Backbone interact. energy: -0.239 local terms energy: -159.752501 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -604.519185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.519185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.689175 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.001 local terms energy: -164.961401 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -600.637735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.637735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.256479 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.122 local terms energy: -168.022295 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -584.847033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.847033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.145740 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.001 local terms energy: -148.762334 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -577.230428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.230428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.336478 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.001 local terms energy: -150.057657 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -574.291614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.291614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.809489 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.000 local terms energy: -153.099414 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -572.053222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.268597 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -158.695 Base-Backbone interact. energy: 1.150 local terms energy: -153.520420 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -48.869 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -564.864662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.967224 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.001 local terms energy: -148.459696 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -46.362 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -471.574844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.574844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.040243 (E_RNA) where: Base-Base interactions energy: -357.529 where: short stacking energy: -127.019 Base-Backbone interact. energy: 1.467 local terms energy: -120.978029 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 5.465 (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: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -546.151109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.151109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.746149 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.014 local terms energy: -146.822186 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -48.610 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -607.127717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.383132 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.001 local terms energy: -160.464094 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -600.564963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.564963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586151 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.124 local terms energy: -161.528551 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -601.680148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.889880 (E_RNA) where: Base-Base interactions energy: -443.467 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.042 local terms energy: -158.476828 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -586.538313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.538313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.692054 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.238 local terms energy: -156.183886 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -583.029060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158705 (E_RNA) where: Base-Base interactions energy: -429.818 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.041 local terms energy: -153.972964 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.108037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.108037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642958 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.003 local terms energy: -151.669876 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -571.004182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.611680 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.002 local terms energy: -147.941886 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -574.140703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.140703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494072 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.001 local terms energy: -157.927786 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.595 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -483.198409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.285339 (E_RNA) where: Base-Base interactions energy: -364.535 where: short stacking energy: -134.005 Base-Backbone interact. energy: 4.723 local terms energy: -124.474236 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -543.278519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.278519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.861260 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.002 local terms energy: -142.487204 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -612.375509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.375509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.544986 (E_RNA) where: Base-Base interactions energy: -451.606 where: short stacking energy: -178.432 Base-Backbone interact. energy: -0.001 local terms energy: -162.072001 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.169 (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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -602.145799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.363525 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.166 local terms energy: -155.428967 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.282 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: 348 Temperature: 1.000000 Total energy: -589.916295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.129298 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.041 local terms energy: -150.182386 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -588.825020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.825020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045629 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.001 local terms energy: -161.865159 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.553 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -566.080865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.190576 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.001 local terms energy: -140.828772 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -589.651465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.846673 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.002 local terms energy: -159.268587 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -576.441126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.957245 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -165.651 Base-Backbone interact. energy: 0.430 local terms energy: -147.648093 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -561.462862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.462862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.195102 (E_RNA) where: Base-Base interactions energy: -406.755 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.002 local terms energy: -155.437948 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -560.036736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.727447 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.002 local terms energy: -155.275641 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -477.215460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.215460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.020657 (E_RNA) where: Base-Base interactions energy: -349.326 where: short stacking energy: -127.831 Base-Backbone interact. energy: 1.600 local terms energy: -130.294452 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -34.998 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: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -603.977892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.977892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.268441 (E_RNA) where: Base-Base interactions energy: -439.919 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.001 local terms energy: -164.529163 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -596.501793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.501793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698718 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.005 local terms energy: -155.824080 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.542 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -595.015080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.494962 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.003 local terms energy: -164.055645 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -48.510 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: 349 Temperature: 1.050000 Total energy: -593.293910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.293910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.446998 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.001 local terms energy: -155.552555 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -575.024605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538529 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.002 local terms energy: -144.294509 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.618 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -575.620090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058627 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.002 local terms energy: -153.911010 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -577.862698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.991555 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.006 local terms energy: -147.376293 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -48.976 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: 349 Temperature: 1.250000 Total energy: -563.114777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242618 (E_RNA) where: Base-Base interactions energy: -419.836 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.004 local terms energy: -144.402281 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -555.248932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.248932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.863583 (E_RNA) where: Base-Base interactions energy: -405.943 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.045 local terms energy: -149.874910 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.086 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: 349 Temperature: 1.350000 Total energy: -504.200517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.200517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.809429 (E_RNA) where: Base-Base interactions energy: -373.401 where: short stacking energy: -142.961 Base-Backbone interact. energy: 0.313 local terms energy: -135.721483 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.709461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.899210 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.009 local terms energy: -170.291001 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -599.456970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.456970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705721 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.000 local terms energy: -159.123147 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -607.144397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.372434 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -174.293 Base-Backbone interact. energy: -0.003 local terms energy: -163.427992 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.380 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -585.103686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.103686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.161370 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.001 local terms energy: -154.849315 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -592.114690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.114690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525337 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.015 local terms energy: -162.726559 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -570.914292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238817 (E_RNA) where: Base-Base interactions energy: -420.649 where: short stacking energy: -161.284 Base-Backbone interact. energy: 0.065 local terms energy: -150.654222 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -562.692489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.692489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993226 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.043 local terms energy: -142.127150 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.279 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -563.028544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.028544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.489640 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.001 local terms energy: -149.821648 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -564.647324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.647324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940361 (E_RNA) where: Base-Base interactions energy: -423.319 where: short stacking energy: -161.945 Base-Backbone interact. energy: 0.268 local terms energy: -141.889210 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -500.084822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.084822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.617438 (E_RNA) where: Base-Base interactions energy: -360.275 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.843 local terms energy: -139.498559 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -42.610 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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -611.385766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.385766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.450115 (E_RNA) where: Base-Base interactions energy: -445.576 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.001 local terms energy: -165.872898 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -593.443334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.443334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.711829 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -174.097 Base-Backbone interact. energy: -0.000 local terms energy: -157.576125 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.683 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -593.307147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.307147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.887498 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.016 local terms energy: -170.761681 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -606.417045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697477 (E_RNA) where: Base-Base interactions energy: -443.123 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.001 local terms energy: -166.213475 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -592.323725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.323725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434915 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.014 local terms energy: -159.423999 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -573.443467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.443467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074914 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.006 local terms energy: -149.320369 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -564.204097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.204097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.453672 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.003 local terms energy: -146.135626 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -556.514253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712212 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.003 local terms energy: -153.645973 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -564.883041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.883041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488441 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.018 local terms energy: -161.028651 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.143 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: 351 Temperature: 1.350000 Total energy: -482.046363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.046363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.263828 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -140.831 Base-Backbone interact. energy: 1.838 local terms energy: -121.205206 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -606.813942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.813942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953195 (E_RNA) where: Base-Base interactions energy: -436.584 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.001 local terms energy: -170.368872 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -52.090 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -608.552601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.552601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.777990 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.001 local terms energy: -166.248080 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -599.575159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.575159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.841666 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -171.293 Base-Backbone interact. energy: 0.025 local terms energy: -161.267825 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -587.902885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.902885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065044 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.001 local terms energy: -152.864122 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -576.070470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346000 (E_RNA) where: Base-Base interactions energy: -427.133 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.001 local terms energy: -149.212353 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -580.222889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.222889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.521258 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.006 local terms energy: -155.121188 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -575.590340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.774774 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.003 local terms energy: -160.575773 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -556.011983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.011983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433925 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.002 local terms energy: -148.742454 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -560.331551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.331551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.852703 (E_RNA) where: Base-Base interactions energy: -414.858 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.003 local terms energy: -147.705556 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -487.447149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.447149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.883482 (E_RNA) where: Base-Base interactions energy: -370.337 where: short stacking energy: -141.712 Base-Backbone interact. energy: 0.612 local terms energy: -122.158203 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -37.754 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: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -600.965414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.127501 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.122 local terms energy: -160.427691 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -601.782423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.782423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899861 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.032 local terms energy: -164.330895 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.309 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: 353 Temperature: 1.000000 Total energy: -597.388815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704892 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.001 local terms energy: -168.220826 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -589.019787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.019787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.298882 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.001 local terms energy: -162.388286 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -584.295842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.295842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479449 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.001 local terms energy: -154.143351 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -582.896536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018518 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.003 local terms energy: -152.746599 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -570.308833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835612 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.028 local terms energy: -151.256621 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -561.668534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.019386 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.027 local terms energy: -144.899494 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -565.889392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.889392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331116 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.001 local terms energy: -151.542328 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.233 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: 353 Temperature: 1.350000 Total energy: -500.523533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.523533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.891524 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -142.014 Base-Backbone interact. energy: 3.501 local terms energy: -119.424167 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -37.778 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -615.730331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.730331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.834167 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.000 local terms energy: -172.632099 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -603.320658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.320658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.410361 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.001 local terms energy: -162.857157 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.586 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -592.473423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.693548 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.001 local terms energy: -160.670713 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -589.734570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.962865 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.000 local terms energy: -159.125904 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -581.466767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054220 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.005 local terms energy: -158.321238 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -572.401822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880845 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.025 local terms energy: -157.701886 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -563.450917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.450917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.077181 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.042 local terms energy: -146.104790 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -557.262477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.262477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.691794 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.005 local terms energy: -141.843112 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -561.035877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414203 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.003 local terms energy: -143.517229 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -491.839606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.839606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.651065 (E_RNA) where: Base-Base interactions energy: -370.935 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.673 local terms energy: -124.043901 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -612.458112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.458112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.643622 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.045 local terms energy: -173.137476 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -598.376714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.376714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.541258 (E_RNA) where: Base-Base interactions energy: -439.162 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.290 local terms energy: -159.089201 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -594.309556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.620373 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.000 local terms energy: -158.649761 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.572 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -598.816191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.816191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989352 (E_RNA) where: Base-Base interactions energy: -444.252 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.003 local terms energy: -154.734340 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.834 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -587.010175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.010175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.131085 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.001 local terms energy: -147.957241 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -51.444 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: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -564.919082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.919082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995189 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.001 local terms energy: -140.773825 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -566.052293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.052293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461579 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.007 local terms energy: -139.318810 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -558.498011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.512828 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.007 local terms energy: -148.119565 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -561.004331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.004331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.608502 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.127 local terms energy: -141.663913 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -494.462441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.462441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.981354 (E_RNA) where: Base-Base interactions energy: -369.844 where: short stacking energy: -137.379 Base-Backbone interact. energy: 0.484 local terms energy: -126.620912 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -613.853420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.853420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.130163 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.042 local terms energy: -172.423117 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.009 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -596.785133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977729 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.292 local terms energy: -159.756264 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -51.322 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -600.175228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454302 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.125 local terms energy: -158.101831 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -590.387500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.387500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.709043 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.212 local terms energy: -153.845150 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -581.630894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.630894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037856 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.001 local terms energy: -158.244968 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -587.383788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.383788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495736 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -168.466 Base-Backbone interact. energy: 0.045 local terms energy: -147.172797 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -571.704369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969031 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.006 local terms energy: -148.714077 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.591 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -571.006903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.006903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397196 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.290 local terms energy: -139.866939 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -562.970479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.970479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234740 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.282 local terms energy: -149.316223 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -479.612515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.612515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.607091 (E_RNA) where: Base-Base interactions energy: -355.459 where: short stacking energy: -125.755 Base-Backbone interact. energy: 3.307 local terms energy: -128.455374 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -608.747831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.747831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.820317 (E_RNA) where: Base-Base interactions energy: -443.214 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.574 local terms energy: -165.403107 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -601.001156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.334755 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.238 local terms energy: -164.238609 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.257 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -589.289882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518474 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.001 local terms energy: -158.236248 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -581.803515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.803515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.878140 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.290 local terms energy: -159.042313 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -579.268993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565764 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -166.021 Base-Backbone interact. energy: 1.630 local terms energy: -151.378229 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -577.762769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840667 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.001 local terms energy: -146.281864 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -50.129 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: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -569.651024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.651024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146627 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.001 local terms energy: -146.833878 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -569.732149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.732149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.436261 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.134 local terms energy: -145.378197 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -48.682 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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -548.193953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.193953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.489114 (E_RNA) where: Base-Base interactions energy: -404.490 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.009 local terms energy: -144.442528 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.295 (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: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -508.570280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.570280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048967 (E_RNA) where: Base-Base interactions energy: -373.340 where: short stacking energy: -142.187 Base-Backbone interact. energy: 2.191 local terms energy: -137.900084 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -611.741032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.741032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.042782 (E_RNA) where: Base-Base interactions energy: -448.922 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.003 local terms energy: -163.430908 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -595.060018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.060018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.176665 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.413 local terms energy: -158.204287 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -48.462 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: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -594.072142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.072142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.211120 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.132 local terms energy: -160.896443 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.792 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -583.927547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.927547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.240553 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -168.592 Base-Backbone interact. energy: 0.040 local terms energy: -155.270073 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -582.277603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.277603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455688 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.001 local terms energy: -147.644696 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -578.257396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666427 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.043 local terms energy: -149.623152 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -557.903850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.903850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.326674 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.001 local terms energy: -154.804517 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -543.571426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.571426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.028451 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.635 local terms energy: -137.609341 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -564.125858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.453630 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.003 local terms energy: -140.899656 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -490.626821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.626821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.160642 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -135.528 Base-Backbone interact. energy: 3.512 local terms energy: -129.657959 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 3.534 (S_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: 359 Temperature: 0.900000 Total energy: -616.540038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.540038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.685626 (E_RNA) where: Base-Base interactions energy: -445.819 where: short stacking energy: -177.610 Base-Backbone interact. energy: -0.000 local terms energy: -171.207183 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -607.969890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.969890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.001293 (E_RNA) where: Base-Base interactions energy: -447.259 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.001 local terms energy: -160.740852 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -601.903923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.903923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.953290 (E_RNA) where: Base-Base interactions energy: -437.625 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.576 local terms energy: -163.752964 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -588.730078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.730078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204377 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.002 local terms energy: -154.457019 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.129 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -577.786871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.987701 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.018 local terms energy: -151.413808 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.839 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -577.310171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.310171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.822602 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.001 local terms energy: -149.526116 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -565.385313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.385313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.645124 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.001 local terms energy: -147.037090 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -558.490548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872017 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.002 local terms energy: -143.966718 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -559.697611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.697611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.025817 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.592 local terms energy: -141.034161 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -491.374585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.374585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.334278 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -144.805 Base-Backbone interact. energy: 0.260 local terms energy: -111.215591 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -7.849 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -32.219 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: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -615.932467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.932467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.363595 (E_RNA) where: Base-Base interactions energy: -448.588 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.005 local terms energy: -167.771394 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -53.136 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: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -606.693749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.907143 (E_RNA) where: Base-Base interactions energy: -439.453 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.001 local terms energy: -168.026183 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -590.310617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.310617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.411086 (E_RNA) where: Base-Base interactions energy: -437.916 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.002 local terms energy: -152.493420 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -587.273502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619764 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.001 local terms energy: -161.428717 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -51.976 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: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -576.691399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.866603 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.010 local terms energy: -150.770138 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -47.505 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: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -573.333991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.333991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605306 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.018 local terms energy: -134.559155 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.630 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -563.155032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.786866 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.001 local terms energy: -149.217727 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.631 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -564.188736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.188736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574269 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -145.010977 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -552.033280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.033280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.259574 (E_RNA) where: Base-Base interactions energy: -404.951 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.002 local terms energy: -148.178176 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -500.740114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.740114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338962 (E_RNA) where: Base-Base interactions energy: -371.111 where: short stacking energy: -129.426 Base-Backbone interact. energy: 3.101 local terms energy: -133.328863 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -39.578 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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -614.384796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.384796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.656644 (E_RNA) where: Base-Base interactions energy: -445.909 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.002 local terms energy: -168.745870 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -602.102149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.102149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160942 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.002 local terms energy: -164.911234 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -599.217237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.217237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.471732 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.001 local terms energy: -167.523311 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -599.434756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.434756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.662442 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.000 local terms energy: -167.644466 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -52.029 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -581.364112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821394 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.011 local terms energy: -152.735971 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -566.809173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.809173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351937 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.006 local terms energy: -142.984152 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.215 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: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -552.898779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081461 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.060 local terms energy: -129.635013 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -564.868515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.868515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.132460 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -160.055 Base-Backbone interact. energy: 0.494 local terms energy: -151.927514 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -551.821490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120748 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.450 local terms energy: -147.346735 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -493.717057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.717057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.104136 (E_RNA) where: Base-Base interactions energy: -376.040 where: short stacking energy: -141.316 Base-Backbone interact. energy: 1.111 local terms energy: -120.175225 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 1.387 (S_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: 362 Temperature: 0.900000 Total energy: -602.368522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580294 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.003 local terms energy: -166.582831 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.240 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -607.028273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.028273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.412098 (E_RNA) where: Base-Base interactions energy: -437.504 where: short stacking energy: -177.825 Base-Backbone interact. energy: -0.002 local terms energy: -169.905253 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -52.341 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -605.415599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.415599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459106 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.043 local terms energy: -169.024100 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -589.091673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.238425 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.013 local terms energy: -150.592676 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -566.146601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223432 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.001 local terms energy: -147.142165 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -45.984 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: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -581.312594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.834146 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.002 local terms energy: -152.625543 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -579.975905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456912 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.003 local terms energy: -156.656643 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.443 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: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -537.238308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.238308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.716287 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.004 local terms energy: -139.512386 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -557.652451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.652451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217855 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.001 local terms energy: -139.383402 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -501.295362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.295362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.558570 (E_RNA) where: Base-Base interactions energy: -373.652 where: short stacking energy: -139.696 Base-Backbone interact. energy: 0.469 local terms energy: -129.376148 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -603.422242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.422242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.005518 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.003 local terms energy: -162.695449 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -608.930314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.930314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.209557 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.050 local terms energy: -168.728672 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -605.956177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.956177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.096931 (E_RNA) where: Base-Base interactions energy: -445.650 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.004 local terms energy: -160.443430 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.600 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: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -589.532727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859333 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.156 local terms energy: -157.936577 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.672 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: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -577.808181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222763 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -168.499 Base-Backbone interact. energy: 0.569 local terms energy: -149.714586 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -48.329 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -591.622446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946576 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.005 local terms energy: -154.015815 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -576.726574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.726574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811339 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.000 local terms energy: -151.997021 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.815 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -562.001691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.373464 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.165 local terms energy: -141.223629 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -540.902432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.902432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.392451 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.016 local terms energy: -137.069455 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -499.403170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.403170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.352800 (E_RNA) where: Base-Base interactions energy: -368.417 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.877 local terms energy: -131.058630 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -39.957 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: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -614.038043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.038043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.120238 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.002 local terms energy: -169.769862 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -604.724570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.724570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.852138 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.289 local terms energy: -162.527001 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -603.348914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.490958 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.001 local terms energy: -175.359358 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -599.223105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.223105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.271941 (E_RNA) where: Base-Base interactions energy: -442.327 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.003 local terms energy: -156.942567 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.818 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -588.437589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.437589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.837189 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.001 local terms energy: -147.118533 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -577.320820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.320820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.496407 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.005 local terms energy: -146.987123 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.062 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -573.204382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.204382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743474 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.011 local terms energy: -150.876164 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -562.409470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.409470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.497107 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.002 local terms energy: -147.475103 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -537.855582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.855582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.370617 (E_RNA) where: Base-Base interactions energy: -400.646 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.012 local terms energy: -138.452590 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -486.257385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.257385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.745440 (E_RNA) where: Base-Base interactions energy: -360.096 where: short stacking energy: -133.745 Base-Backbone interact. energy: 2.388 local terms energy: -130.037445 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -609.870157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.870157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883191 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.008 local terms energy: -163.316772 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -611.778493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.778493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.996538 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.000 local terms energy: -175.277808 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -52.518 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: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -599.463416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.463416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.611030 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.001 local terms energy: -158.508581 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -584.637971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808018 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.001 local terms energy: -155.912796 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.422 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: 365 Temperature: 1.100000 Total energy: -571.536783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070914 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.164 local terms energy: -151.366188 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -575.901789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119593 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.005 local terms energy: -148.860866 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.122 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -574.978676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.978676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.405964 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.012 local terms energy: -145.285096 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -543.574298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294444 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.050 local terms energy: -128.722100 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -547.608146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.608146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103194 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -159.427 Base-Backbone interact. energy: 1.178 local terms energy: -142.855610 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -487.625216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.625216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.306247 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -122.768 Base-Backbone interact. energy: 2.788 local terms energy: -131.584971 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -38.118 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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -604.840680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.840680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056610 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.003 local terms energy: -162.100907 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -605.953047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043721 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.001 local terms energy: -168.988639 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -596.633557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.633557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133643 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -164.840920 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -46.817 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -581.737342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.076753 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.004 local terms energy: -157.080926 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.461 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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -575.025531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.025531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558403 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.002 local terms energy: -153.076159 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -566.726894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.726894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.991243 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.001 local terms energy: -142.002985 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.537 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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -565.788906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.788906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.972668 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.023 local terms energy: -142.518360 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -585.561112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.667193 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -163.701 Base-Backbone interact. energy: 0.250 local terms energy: -156.404047 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.369 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: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -562.165387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.165387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.413976 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -157.938 Base-Backbone interact. energy: 0.054 local terms energy: -148.404408 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -50.415 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -482.104301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.104301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.050184 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -140.223 Base-Backbone interact. energy: 0.224 local terms energy: -116.710952 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -39.749 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: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -602.408727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780570 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.001 local terms energy: -166.970253 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -609.658208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.658208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.028747 (E_RNA) where: Base-Base interactions energy: -441.863 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.001 local terms energy: -168.164857 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -607.659510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.659510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.040541 (E_RNA) where: Base-Base interactions energy: -443.393 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.007 local terms energy: -164.640155 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -51.023 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: 367 Temperature: 1.050000 Total energy: -587.372894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569198 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.009 local terms energy: -150.626591 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -594.658947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.658947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.103140 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.001 local terms energy: -164.968687 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -49.412 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: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -583.553283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.553283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774264 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.001 local terms energy: -153.438555 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -572.766529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.313627 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.213 local terms energy: -149.613765 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -555.316301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.316301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.512627 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.091 local terms energy: -129.450866 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -558.534839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883505 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.001 local terms energy: -156.967584 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -487.308456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.308456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818427 (E_RNA) where: Base-Base interactions energy: -367.857 where: short stacking energy: -130.107 Base-Backbone interact. energy: 6.480 local terms energy: -128.441661 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 2.510 (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: 368 Temperature: 0.900000 Total energy: -612.569495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.569495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.660730 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.087 local terms energy: -169.597317 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -52.275 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: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -599.270898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.270898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345390 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.217 local terms energy: -161.842315 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -593.158896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248230 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.027 local terms energy: -155.102457 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -592.314509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.314509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513248 (E_RNA) where: Base-Base interactions energy: -432.130 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.001 local terms energy: -160.382357 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -575.751559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006148 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.000 local terms energy: -156.576245 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -573.161415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.161415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323144 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.042 local terms energy: -150.588268 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -51.811 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: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -562.038177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.531737 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.294 local terms energy: -146.703874 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -555.417609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.417609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.623616 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.290 local terms energy: -141.107903 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -520.718397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.718397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.921925 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -140.872 Base-Backbone interact. energy: 1.832 local terms energy: -134.669974 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -40.845 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -544.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.492371 (E_RNA) where: Base-Base interactions energy: -409.972 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.005 local terms energy: -136.016233 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -610.208766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.208766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.446713 (E_RNA) where: Base-Base interactions energy: -443.290 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.006 local terms energy: -167.150143 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -594.448091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761779 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -164.119 Base-Backbone interact. energy: 0.486 local terms energy: -168.473070 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.306 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: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -594.461436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.517129 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.011 local terms energy: -154.597861 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -591.054508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364651 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.002 local terms energy: -161.603922 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.509 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -586.050835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.050835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147440 (E_RNA) where: Base-Base interactions energy: -431.085 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.288 local terms energy: -154.775292 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -47.945 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: 369 Temperature: 1.150000 Total energy: -588.810284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116502 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.157 local terms energy: -161.512968 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -52.116 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: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -560.925933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.925933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360696 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -157.553 Base-Backbone interact. energy: 0.027 local terms energy: -150.201905 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -564.471796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.616460 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.003 local terms energy: -147.005536 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -509.683324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.683324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.603588 (E_RNA) where: Base-Base interactions energy: -377.942 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.636 local terms energy: -132.025569 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -553.802556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985628 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.029 local terms energy: -134.878252 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -608.663245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750178 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.012 local terms energy: -169.619412 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.507 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -596.578657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.578657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.060005 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.035 local terms energy: -167.184644 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.789344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083376 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.001 local terms energy: -170.423705 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -578.689139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898314 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.085 local terms energy: -142.852025 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -46.917 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: 370 Temperature: 1.100000 Total energy: -583.685699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.685699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.876835 (E_RNA) where: Base-Base interactions energy: -425.056 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.029 local terms energy: -158.791779 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.141 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: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -568.673029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.764356 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.241 local terms energy: -149.282421 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -562.614658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.614658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908762 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.012 local terms energy: -142.619178 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -49.780 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -559.488522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.488522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071452 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.157 local terms energy: -131.968675 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.099 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -550.888822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.888822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.964394 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.030 local terms energy: -135.160311 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -47.386 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: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -501.834199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.834199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.683479 (E_RNA) where: Base-Base interactions energy: -375.874 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.431 local terms energy: -127.378583 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -617.576725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.576725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.711746 (E_RNA) where: Base-Base interactions energy: -450.894 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.124 local terms energy: -166.693405 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -51.706 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: 371 Temperature: 0.950000 Total energy: -600.708137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.018226 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.002 local terms energy: -166.463023 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -599.581251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.581251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854656 (E_RNA) where: Base-Base interactions energy: -438.019 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.002 local terms energy: -161.833276 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -49.658 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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -593.306479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385925 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.019 local terms energy: -157.414884 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -583.074924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.239114 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.002 local terms energy: -153.901411 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -583.513694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.829666 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.297 local terms energy: -157.943719 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -568.782405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.782405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.012440 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.009 local terms energy: -145.613010 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -575.519592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.876891 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.001 local terms energy: -149.460295 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -560.988288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.988288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.227120 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.001 local terms energy: -148.464464 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.407 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -505.872053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.872053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.024049 (E_RNA) where: Base-Base interactions energy: -374.356 where: short stacking energy: -143.208 Base-Backbone interact. energy: 1.205 local terms energy: -135.872607 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -595.690433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.690433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869743 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.005 local terms energy: -160.291005 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -608.672807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.672807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022431 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.004 local terms energy: -172.788142 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -591.295025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.525600 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.001 local terms energy: -152.876730 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -582.719487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.886260 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.005 local terms energy: -155.131170 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.981 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: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -577.917873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428316 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.011 local terms energy: -147.690328 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.067 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -576.453262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.453262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.556156 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.000 local terms energy: -150.297148 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -49.632 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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -559.654583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.654583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.752504 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -159.603 Base-Backbone interact. energy: 0.196 local terms energy: -134.632371 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -45.510 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: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -561.340624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.340624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490558 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.002 local terms energy: -139.925897 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -552.112541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378880 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.000 local terms energy: -135.640762 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -47.263 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: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -498.998277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.998277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027923 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -145.214 Base-Backbone interact. energy: 6.649 local terms energy: -112.457881 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -609.657036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.657036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.856320 (E_RNA) where: Base-Base interactions energy: -446.131 where: short stacking energy: -179.859 Base-Backbone interact. energy: -0.008 local terms energy: -163.716889 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -599.924366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.924366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.215883 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.007 local terms energy: -160.967205 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -605.072684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393971 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.003 local terms energy: -172.262500 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.589 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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -593.266651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.641415 (E_RNA) where: Base-Base interactions energy: -443.636 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.002 local terms energy: -150.003602 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -581.422119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510847 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.265 local terms energy: -157.785688 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -563.105108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.105108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378104 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.002 local terms energy: -149.011187 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -570.804709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926349 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.170 local terms energy: -147.884971 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.845 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: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -555.743941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.743941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.234837 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.438 local terms energy: -148.914912 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -550.919787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.279207 (E_RNA) where: Base-Base interactions energy: -402.243 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.001 local terms energy: -149.035842 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -43.682 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: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -507.494207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.494207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.005841 (E_RNA) where: Base-Base interactions energy: -377.203 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.407 local terms energy: -130.395807 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -601.038872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.038872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.120813 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.174 local terms energy: -160.984339 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.496 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -601.192497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429784 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.001 local terms energy: -164.528523 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -600.941243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.941243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408954 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.122 local terms energy: -164.080098 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -592.096352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325043 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.008 local terms energy: -154.307811 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.660 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -578.312027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.312027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.818438 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.003 local terms energy: -146.536280 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -567.448646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.448646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.845109 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.002 local terms energy: -143.957106 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -49.496 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -575.018360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472591 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.162 local terms energy: -148.254845 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -559.360062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831598 (E_RNA) where: Base-Base interactions energy: -419.836 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.124 local terms energy: -139.872130 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -546.446201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.446201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.053263 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.004 local terms energy: -136.518658 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -508.757595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.757595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061679 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -146.185 Base-Backbone interact. energy: 0.164 local terms energy: -115.161227 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -42.748 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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -606.230292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.230292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.564665 (E_RNA) where: Base-Base interactions energy: -439.919 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.001 local terms energy: -166.799167 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -599.285619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526351 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.005 local terms energy: -168.946275 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -600.025652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.025652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200531 (E_RNA) where: Base-Base interactions energy: -439.123 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.002 local terms energy: -161.076112 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.873 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -585.965222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.965222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092189 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.010 local terms energy: -154.908481 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.560 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -586.550529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817612 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.006 local terms energy: -149.477327 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.195 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -577.180872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.180872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412619 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.001 local terms energy: -148.854100 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.877 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -563.520548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.520548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.899452 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.280 local terms energy: -138.323417 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -49.958 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -559.908231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.908231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278213 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.447 local terms energy: -143.929998 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -569.320495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.802842 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.280 local terms energy: -147.031675 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -502.054998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.054998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.820075 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -143.194 Base-Backbone interact. energy: 0.413 local terms energy: -117.524298 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -614.059689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.059689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.149808 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.004 local terms energy: -170.892038 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -596.364150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.752005 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.011 local terms energy: -161.065308 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -589.638905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713802 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.017 local terms energy: -150.004034 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.635 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -581.562641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.886782 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.003 local terms energy: -151.946687 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -583.033008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.033008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317563 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.043 local terms energy: -157.304112 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -577.763775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223398 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.018 local terms energy: -154.926002 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -50.909 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -569.662833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.267072 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -160.802 Base-Backbone interact. energy: 0.881 local terms energy: -146.123889 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -553.203122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.203122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.345313 (E_RNA) where: Base-Base interactions energy: -407.824 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.002 local terms energy: -145.519892 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -559.204139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793046 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.127 local terms energy: -153.501045 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -50.851 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: 376 Temperature: 1.350000 Total energy: -491.744211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.744211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.343682 (E_RNA) where: Base-Base interactions energy: -375.265 where: short stacking energy: -136.023 Base-Backbone interact. energy: 0.657 local terms energy: -117.734851 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -37.040 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: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -607.892877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.892877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.970598 (E_RNA) where: Base-Base interactions energy: -442.129 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.001 local terms energy: -166.313224 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -597.902668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079350 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.048 local terms energy: -163.166280 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.822 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -598.759488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.063259 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.035 local terms energy: -163.595287 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -602.209355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.209355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887177 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.002 local terms energy: -169.562150 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -53.824 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -577.045052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.045052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217685 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.003 local terms energy: -153.170724 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.832664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103598 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.002 local terms energy: -148.463780 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -577.255636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.255636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.737033 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.240 local terms energy: -149.649009 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.314 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: 377 Temperature: 1.250000 Total energy: -573.841228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.059397 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.197 local terms energy: -147.616072 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -550.797045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.797045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110922 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.002 local terms energy: -143.672400 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -47.456 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -482.570603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.570603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.041272 (E_RNA) where: Base-Base interactions energy: -365.305 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.102 local terms energy: -117.634559 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -37.783 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -607.694835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.694835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.890936 (E_RNA) where: Base-Base interactions energy: -449.055 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.001 local terms energy: -159.088968 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -605.117610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.576961 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.001 local terms energy: -165.683120 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -51.822 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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -597.630873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.876385 (E_RNA) where: Base-Base interactions energy: -449.145 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.002 local terms energy: -148.729159 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -586.135867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522108 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.083 local terms energy: -158.858473 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -47.576 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -577.830301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.830301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.039442 (E_RNA) where: Base-Base interactions energy: -424.617 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.015 local terms energy: -153.407804 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.535 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: 378 Temperature: 1.150000 Total energy: -572.347140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.699468 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.000 local terms energy: -164.841319 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -563.215743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.215743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352139 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.001 local terms energy: -135.947487 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -568.351565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.351565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723175 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.001 local terms energy: -147.675183 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -559.651466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.651466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.024992 (E_RNA) where: Base-Base interactions energy: -408.520 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.021 local terms energy: -151.484086 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -468.232392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.232392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.281744 (E_RNA) where: Base-Base interactions energy: -339.682 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.204 local terms energy: -132.394963 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -602.018419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.018419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.137059 (E_RNA) where: Base-Base interactions energy: -441.229 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.001 local terms energy: -161.011462 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -606.112641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223689 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.002 local terms energy: -174.393010 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -50.104 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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -594.339559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.521787 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.006 local terms energy: -162.779538 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -583.165433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.165433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.239089 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.118 local terms energy: -155.535046 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -581.803052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.803052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130429 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.588 local terms energy: -147.853885 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -51.116 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -583.092748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197105 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.044 local terms energy: -150.497961 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.104 (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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -572.939536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.072269 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.593 local terms energy: -148.104697 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -570.814029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492872 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.002 local terms energy: -144.538040 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -551.054388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.054388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265674 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.002 local terms energy: -142.426041 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -478.411380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.411380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.158782 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -136.236 Base-Backbone interact. energy: 1.102 local terms energy: -121.458356 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.476629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.476629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829119 (E_RNA) where: Base-Base interactions energy: -447.502 where: short stacking energy: -175.643 Base-Backbone interact. energy: -0.042 local terms energy: -161.285597 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -612.366702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.366702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.527955 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.003 local terms energy: -167.959016 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -594.222589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.222589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291654 (E_RNA) where: Base-Base interactions energy: -431.777 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.011 local terms energy: -162.503713 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -48.864 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: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -587.508213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027041 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.050 local terms energy: -165.131979 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -52.036 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: 380 Temperature: 1.100000 Total energy: -583.186330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.450569 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.000 local terms energy: -158.556960 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.240 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -567.191001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.555224 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.001 local terms energy: -143.157002 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -573.017449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.365708 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.364 local terms energy: -148.694660 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -562.151093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.151093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860075 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.001 local terms energy: -139.709767 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -559.595020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.746013 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.291 local terms energy: -140.854223 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -498.742967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.742967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604814 (E_RNA) where: Base-Base interactions energy: -370.313 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.259 local terms energy: -129.032842 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -604.673124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.673124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.946593 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.413 local terms energy: -167.037368 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -606.245542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.245542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378403 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.001 local terms energy: -160.234558 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.940 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -598.479442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.599323 (E_RNA) where: Base-Base interactions energy: -442.129 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.012 local terms energy: -156.458686 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -48.807 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -585.076932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.452300 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.002 local terms energy: -159.824081 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -575.945423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.945423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098023 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.000 local terms energy: -164.441743 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -48.375 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -568.552697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.904601 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.003 local terms energy: -144.239083 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -563.357766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.973047 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.242 local terms energy: -143.126620 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -563.129684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.129684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.686579 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.002 local terms energy: -139.921093 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -571.180840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.180840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335561 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.008 local terms energy: -146.375795 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -485.588543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.588543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.569367 (E_RNA) where: Base-Base interactions energy: -356.359 where: short stacking energy: -136.909 Base-Backbone interact. energy: -1.375 local terms energy: -128.835264 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -35.271 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: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -608.135207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.135207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.254087 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.156 local terms energy: -169.437210 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -598.405123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866857 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.043 local terms energy: -160.529943 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -605.183993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.183993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.253875 (E_RNA) where: Base-Base interactions energy: -445.000 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.219 local terms energy: -160.035434 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -580.933890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993694 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.002 local terms energy: -149.138308 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.198 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -588.541462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.541462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845870 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.061 local terms energy: -154.706394 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -51.361 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -567.203244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.203244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328628 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.001 local terms energy: -140.165638 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -567.429489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.429489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.946669 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.002 local terms energy: -136.677998 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -560.600535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.600535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902791 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.003 local terms energy: -139.745565 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -560.997277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447788 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.371 local terms energy: -152.465634 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -47.987 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -486.762622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.762622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.826983 (E_RNA) where: Base-Base interactions energy: -363.640 where: short stacking energy: -135.664 Base-Backbone interact. energy: 4.137 local terms energy: -128.323912 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -614.051247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.051247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.105028 (E_RNA) where: Base-Base interactions energy: -451.813 where: short stacking energy: -178.176 Base-Backbone interact. energy: -0.001 local terms energy: -162.291438 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -599.452408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658240 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.003 local terms energy: -159.964245 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -594.488355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.488355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088954 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.211 local terms energy: -158.222149 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -592.280727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.280727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.741332 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.004 local terms energy: -160.704404 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -580.176671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.176671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603809 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.000 local terms energy: -149.771955 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -47.590 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: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -588.525635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.525635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840568 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.000 local terms energy: -158.830229 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -565.655180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.655180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.102831 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.001 local terms energy: -142.178868 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -49.233 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -560.628629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916886 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.040 local terms energy: -142.273955 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -554.576318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178830 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.128 local terms energy: -148.362560 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -476.118824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.118824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.923852 (E_RNA) where: Base-Base interactions energy: -349.904 where: short stacking energy: -122.786 Base-Backbone interact. energy: 1.020 local terms energy: -128.329065 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -609.244232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.244232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.464924 (E_RNA) where: Base-Base interactions energy: -448.712 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.005 local terms energy: -160.747347 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -609.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.132291 (E_RNA) where: Base-Base interactions energy: -450.404 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.001 local terms energy: -159.727077 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -603.847641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.042847 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.001 local terms energy: -168.967014 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.140 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: 384 Temperature: 1.050000 Total energy: -588.276108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572210 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.005 local terms energy: -147.691619 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -580.463862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.463862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203228 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.002 local terms energy: -148.298842 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -48.343 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: 384 Temperature: 1.150000 Total energy: -583.930747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.930747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.738359 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.001 local terms energy: -152.043439 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -553.899360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304540 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.341 local terms energy: -144.194738 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -560.349924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.927470 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.001 local terms energy: -139.882248 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.164 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -558.320093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.320093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.833074 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.001 local terms energy: -139.325122 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -46.741 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -492.985998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.985998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.808188 (E_RNA) where: Base-Base interactions energy: -372.224 where: short stacking energy: -136.093 Base-Backbone interact. energy: 4.346 local terms energy: -125.930060 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -605.627403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.627403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.857024 (E_RNA) where: Base-Base interactions energy: -443.236 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.003 local terms energy: -162.617907 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.487 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: 385 Temperature: 0.950000 Total energy: -602.926692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.125295 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.003 local terms energy: -159.284380 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -601.334640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.334640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576921 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.131 local terms energy: -168.982017 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.159 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -590.877607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.877607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.361105 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.174 local terms energy: -167.014048 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -583.693605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.693605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.794216 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -159.749895 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -579.739206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250598 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.014 local terms energy: -151.636956 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -573.251829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391043 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.000 local terms energy: -151.558159 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -45.922 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -564.537612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.537612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819676 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.005 local terms energy: -142.825283 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -48.272 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: 385 Temperature: 1.300000 Total energy: -546.507146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.507146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.208943 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.004 local terms energy: -143.277684 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -45.961 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -499.278671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.278671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.855150 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.054 local terms energy: -118.988673 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -36.447 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -608.243173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.634872 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.002 local terms energy: -171.184522 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -593.585438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.723918 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.042 local terms energy: -152.408175 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -50.887 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: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -596.796949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154917 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.011 local terms energy: -152.492504 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.184 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -584.343848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566296 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.280 local terms energy: -161.701915 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -50.504 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -576.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992685 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.156 local terms energy: -147.791248 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -579.867203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098783 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.020 local terms energy: -154.304845 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -50.461 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -570.800377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107084 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.009 local terms energy: -155.237829 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.948 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -566.631773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.631773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.758992 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.363 local terms energy: -148.543870 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -50.076 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: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -557.527845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.665790 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.001 local terms energy: -137.744074 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -50.659 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -490.753686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.753686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.804920 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -135.271 Base-Backbone interact. energy: -1.419 local terms energy: -125.815881 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -617.379443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.379443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.409354 (E_RNA) where: Base-Base interactions energy: -445.206 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.001 local terms energy: -172.202417 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -609.856885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.856885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002842 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.005 local terms energy: -165.845640 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -603.274539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.523922 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.654 local terms energy: -162.202380 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.897 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: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -578.542545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.542545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.975414 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.045 local terms energy: -144.287875 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -584.827139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.827139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173421 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.000 local terms energy: -166.852443 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -575.978243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223737 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.166 local terms energy: -153.452602 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -50.197 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -574.147437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005842 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.006 local terms energy: -152.145300 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -555.470802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803285 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.002 local terms energy: -136.358739 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -554.800272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.800272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529445 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.017 local terms energy: -144.189358 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -504.762985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.762985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.330586 (E_RNA) where: Base-Base interactions energy: -398.028 where: short stacking energy: -147.833 Base-Backbone interact. energy: 3.838 local terms energy: -111.140073 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -1.935 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -37.128 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -609.518082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.518082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.611336 (E_RNA) where: Base-Base interactions energy: -447.860 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.003 local terms energy: -162.600319 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -605.655719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.655719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975334 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -174.120 Base-Backbone interact. energy: -0.043 local terms energy: -165.851883 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -52.719 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -587.326140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509100 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.000 local terms energy: -154.292163 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.531 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: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -587.815181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.815181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.095792 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.004 local terms energy: -149.670989 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.798 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: 388 Temperature: 1.100000 Total energy: -576.708955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.708955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.952739 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.159 local terms energy: -157.263549 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -567.070899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.070899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.471759 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.002 local terms energy: -150.269185 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.401 (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: 388 Temperature: 1.200000 Total energy: -574.472367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758162 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.239 local terms energy: -151.900431 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.289 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -562.526246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.526246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997593 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.042 local terms energy: -143.970815 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -51.261 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: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -547.188265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452887 (E_RNA) where: Base-Base interactions energy: -415.543 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.002 local terms energy: -131.908294 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -46.148 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: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -478.287679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.287679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.285857 (E_RNA) where: Base-Base interactions energy: -363.009 where: short stacking energy: -130.949 Base-Backbone interact. energy: 0.724 local terms energy: -118.001144 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -609.221652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.221652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.321976 (E_RNA) where: Base-Base interactions energy: -447.461 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.000 local terms energy: -162.357983 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -599.210402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.563450 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.169 local terms energy: -160.448976 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -601.013672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.013672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065666 (E_RNA) where: Base-Base interactions energy: -442.677 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.158 local terms energy: -158.230602 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -595.072235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219555 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.001 local terms energy: -162.390596 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -587.464163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959750 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.050 local terms energy: -158.266331 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -572.619554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.619554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879933 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.001 local terms energy: -151.891407 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -564.276569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.276569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.249871 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.365 local terms energy: -147.680194 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.193 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -548.911645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.911645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.332247 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.004 local terms energy: -138.610386 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -560.214733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.214733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.838634 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.001 local terms energy: -137.350578 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -47.565 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: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -468.453786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.453786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589081 (E_RNA) where: Base-Base interactions energy: -363.134 where: short stacking energy: -135.752 Base-Backbone interact. energy: 0.280 local terms energy: -110.735197 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -614.927767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.927767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.069872 (E_RNA) where: Base-Base interactions energy: -448.092 where: short stacking energy: -177.746 Base-Backbone interact. energy: -0.003 local terms energy: -167.611401 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -595.713162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.713162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937828 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.004 local terms energy: -161.174269 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -599.107039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324390 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.576 local terms energy: -159.801922 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -587.254033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.254033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.454679 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.217 local terms energy: -153.665515 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -585.377647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647999 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.000 local terms energy: -151.306593 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -577.693347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.693347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185564 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.176 local terms energy: -155.802954 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -570.759581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.023026 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -162.145 Base-Backbone interact. energy: 0.113 local terms energy: -143.124618 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -561.818873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.818873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293602 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.011 local terms energy: -139.246504 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -46.757 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: 390 Temperature: 1.300000 Total energy: -556.310902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.310902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.425642 (E_RNA) where: Base-Base interactions energy: -419.065 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.003 local terms energy: -137.780837 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.115 (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: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -461.592600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.592600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.864600 (E_RNA) where: Base-Base interactions energy: -336.330 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.044 local terms energy: -130.490666 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -604.708973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.708973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.018615 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.046 local terms energy: -162.985670 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.803 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: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -608.655677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.655677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885055 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.001 local terms energy: -164.352069 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -50.769 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -589.355068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.791940 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.218 local terms energy: -155.834141 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -590.824847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.824847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303202 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.181 local terms energy: -162.223651 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -579.032134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.578102 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.002 local terms energy: -149.282879 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -577.528220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.528220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.483632 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.001 local terms energy: -152.260543 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.955 (S_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: 391 Temperature: 1.200000 Total energy: -568.586265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807662 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -163.380 Base-Backbone interact. energy: 1.122 local terms energy: -141.141683 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -562.360519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.360519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039983 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.000 local terms energy: -144.361779 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -554.220791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.220791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.096935 (E_RNA) where: Base-Base interactions energy: -417.855 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.575 local terms energy: -136.666463 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -463.835397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.835397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.525007 (E_RNA) where: Base-Base interactions energy: -343.359 where: short stacking energy: -125.531 Base-Backbone interact. energy: 2.371 local terms energy: -126.536173 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -610.971122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.971122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.163358 (E_RNA) where: Base-Base interactions energy: -445.187 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.001 local terms energy: -165.975115 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -49.492 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -607.042714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.042714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514076 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.002 local terms energy: -163.217299 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -593.382617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.856139 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.000 local terms energy: -159.890167 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -591.041064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.041064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193193 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.046 local terms energy: -158.855781 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -570.810669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.056840 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.002 local terms energy: -151.300065 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -581.452783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.616596 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.242 local terms energy: -144.478882 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.519 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -562.372269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.372269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.831474 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.127 local terms energy: -135.552084 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -49.617 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -559.749850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166893 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.004 local terms energy: -137.664501 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -560.451116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.451116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.696085 (E_RNA) where: Base-Base interactions energy: -401.266 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.222 local terms energy: -159.208360 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -449.960996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.960996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.000600 (E_RNA) where: Base-Base interactions energy: -327.040 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.089 local terms energy: -125.871829 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -617.758026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.758026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.781345 (E_RNA) where: Base-Base interactions energy: -451.916 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.000 local terms energy: -165.865470 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -608.115803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.115803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.165839 (E_RNA) where: Base-Base interactions energy: -442.503 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.001 local terms energy: -165.661918 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -595.780745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.015452 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.282 local terms energy: -161.431654 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -574.261234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931161 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.004 local terms energy: -153.876461 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -589.016797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.016797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.068887 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.015 local terms energy: -160.539583 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -572.179512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.179512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440320 (E_RNA) where: Base-Base interactions energy: -415.049 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.033 local terms energy: -157.358609 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -566.098997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831044 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -147.203403 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -558.162342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.550168 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.002 local terms energy: -145.999876 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -553.367502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.367502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.032965 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.002 local terms energy: -150.124036 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -458.112485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.112485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846969 (E_RNA) where: Base-Base interactions energy: -331.882 where: short stacking energy: -121.006 Base-Backbone interact. energy: -0.090 local terms energy: -127.875527 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.312218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.312218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.399635 (E_RNA) where: Base-Base interactions energy: -448.128 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.001 local terms energy: -165.269947 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -587.816857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995707 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.006 local terms energy: -159.714535 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -606.601997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.601997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.779378 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.000 local terms energy: -170.857753 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -582.193463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.193463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592423 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.002 local terms energy: -150.681273 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -587.627449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.627449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.752206 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.001 local terms energy: -148.661211 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -565.625594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.703468 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.001 local terms energy: -143.986712 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -571.361437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.805210 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.004 local terms energy: -158.204556 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -560.697255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.697255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.185462 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.238 local terms energy: -147.514202 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -50.255 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -568.689914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.689914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865701 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.000 local terms energy: -149.228484 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -512.555571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.555571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.628891 (E_RNA) where: Base-Base interactions energy: -388.740 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.030 local terms energy: -124.859630 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -604.832512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.832512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038609 (E_RNA) where: Base-Base interactions energy: -446.343 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.004 local terms energy: -158.691303 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -593.409784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.409784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652290 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.015 local terms energy: -155.236807 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -585.286419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.745985 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.005 local terms energy: -157.081454 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -572.774387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.190029 (E_RNA) where: Base-Base interactions energy: -421.705 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.001 local terms energy: -152.150384 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -575.996529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.214712 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.003 local terms energy: -146.645331 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -560.299755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.387419 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.003 local terms energy: -152.065855 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -573.587963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.416052 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.122 local terms energy: -147.428776 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.960 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -569.553664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.791138 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.001 local terms energy: -138.841413 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -559.367287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.824187 (E_RNA) where: Base-Base interactions energy: -417.259 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -142.564909 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.107 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -516.102845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.102845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.214451 (E_RNA) where: Base-Base interactions energy: -389.471 where: short stacking energy: -142.885 Base-Backbone interact. energy: -0.514 local terms energy: -126.229520 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -42.950 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -602.006215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.006215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445864 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.003 local terms energy: -159.116282 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -607.702673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.702673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910852 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.004 local terms energy: -160.097331 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -589.251959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417763 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.002 local terms energy: -148.985004 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.453 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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -590.943980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298182 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.004 local terms energy: -155.399233 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -574.234432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.234432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535859 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.005 local terms energy: -148.926196 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -551.466889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.466889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.827700 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.049 local terms energy: -142.359038 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -577.489384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.489384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554148 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.012 local terms energy: -149.006227 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -568.238581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.662814 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.056 local terms energy: -153.129934 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -558.875615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.145583 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.010 local terms energy: -146.364756 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -537.718243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.718243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.415868 (E_RNA) where: Base-Base interactions energy: -409.893 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.002 local terms energy: -128.520715 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -594.071693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.314652 (E_RNA) where: Base-Base interactions energy: -438.869 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.001 local terms energy: -155.444182 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -598.163024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.163024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.238148 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.014 local terms energy: -163.914424 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.722 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -595.330785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.620217 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.003 local terms energy: -158.427088 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.789 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -585.518834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.763311 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.043 local terms energy: -153.406217 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -47.524 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -579.480916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.480916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956303 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.002 local terms energy: -158.980785 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -563.394442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.394442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552454 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.005 local terms energy: -147.929307 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -566.653826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.653826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.184781 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.007 local terms energy: -146.822187 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -51.440 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -569.843169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.843169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.392753 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.009 local terms energy: -145.790286 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -560.173330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.173330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475089 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.013 local terms energy: -136.401336 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -528.487329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.487329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.782253 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.627 local terms energy: -123.695125 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -7.958 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -48.222 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: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -601.271848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.271848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.451299 (E_RNA) where: Base-Base interactions energy: -443.447 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.124 local terms energy: -157.880886 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.949 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -592.341469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526665 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.000 local terms energy: -159.591596 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -591.528655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.528655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720923 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.001 local terms energy: -151.387249 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -585.983175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.983175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587396 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.001 local terms energy: -150.121767 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -579.049145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.367089 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.031 local terms energy: -150.711685 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -577.751839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.751839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951388 (E_RNA) where: Base-Base interactions energy: -431.043 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.001 local terms energy: -146.907044 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -49.650 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: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -575.767405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132891 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.004 local terms energy: -149.583539 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -561.326915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.520114 (E_RNA) where: Base-Base interactions energy: -410.867 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.003 local terms energy: -150.650050 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.196 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -535.691898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.691898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.066124 (E_RNA) where: Base-Base interactions energy: -400.242 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.008 local terms energy: -135.816322 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -541.162046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.162046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.517208 (E_RNA) where: Base-Base interactions energy: -391.014 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.325 local terms energy: -150.177966 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -602.361117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.361117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.509471 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.003 local terms energy: -160.828571 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -596.225677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.267189 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.020 local terms energy: -158.836899 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -51.853 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: 399 Temperature: 1.000000 Total energy: -588.487037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.630062 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.002 local terms energy: -155.861963 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -585.469663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.469663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705619 (E_RNA) where: Base-Base interactions energy: -434.637 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.033 local terms energy: -151.035905 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -593.266772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416965 (E_RNA) where: Base-Base interactions energy: -434.819 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.000 local terms energy: -158.597530 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -577.445712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.445712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683918 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.001 local terms energy: -151.555238 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -570.514813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.941040 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.001 local terms energy: -149.972667 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -51.564 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: 399 Temperature: 1.250000 Total energy: -548.487410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.487410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.852451 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.032 local terms energy: -134.281750 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -561.811862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.671403 (E_RNA) where: Base-Base interactions energy: -414.775 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.322 local terms energy: -148.034085 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -553.100563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.268459 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.035 local terms energy: -139.008281 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -48.874 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: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -611.875502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.875502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.139239 (E_RNA) where: Base-Base interactions energy: -445.183 where: short stacking energy: -180.581 Base-Backbone interact. energy: -0.000 local terms energy: -166.955998 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -52.971 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: 400 Temperature: 0.950000 Total energy: -602.531773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.531773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.772446 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.043 local terms energy: -157.554283 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -590.092619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.092619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.329244 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.003 local terms energy: -164.048813 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -578.676749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.676749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161716 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.120 local terms energy: -153.450876 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -591.096479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447234 (E_RNA) where: Base-Base interactions energy: -434.801 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.000 local terms energy: -156.646070 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -568.128561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504702 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.002 local terms energy: -149.148870 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -564.124632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.420098 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.000 local terms energy: -147.207661 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -554.568776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.568776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.896275 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.005 local terms energy: -138.551440 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -553.524118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.524118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728131 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.007 local terms energy: -143.939251 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -552.878214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.878214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335630 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.002 local terms energy: -131.652699 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -611.024070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.024070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.175877 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -175.453 Base-Backbone interact. energy: -0.001 local terms energy: -166.200435 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -53.031 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: 401 Temperature: 0.950000 Total energy: -601.200363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.390556 (E_RNA) where: Base-Base interactions energy: -442.713 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.001 local terms energy: -158.676520 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -47.721 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: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -595.662446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.936567 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.007 local terms energy: -164.990237 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -590.016677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318035 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.412 local terms energy: -166.378149 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -574.445044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.445044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830465 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.129 local terms energy: -149.359546 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.064 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -569.084958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.084958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.819065 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.008 local terms energy: -146.986694 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -576.557571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.557571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035895 (E_RNA) where: Base-Base interactions energy: -424.010 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.156 local terms energy: -153.784236 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -571.719059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.719059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.104986 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.002 local terms energy: -148.901221 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -564.252150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433764 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.001 local terms energy: -152.201637 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -558.678047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.678047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.982438 (E_RNA) where: Base-Base interactions energy: -409.965 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.015 local terms energy: -149.002075 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -604.633482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.812575 (E_RNA) where: Base-Base interactions energy: -442.852 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.000 local terms energy: -161.960902 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -604.007823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.007823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.357180 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.001 local terms energy: -165.071000 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.074 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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -593.147472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.147472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474398 (E_RNA) where: Base-Base interactions energy: -445.551 where: short stacking energy: -176.456 Base-Backbone interact. energy: 0.319 local terms energy: -148.242308 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -594.791733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.791733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.154167 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.000 local terms energy: -162.119240 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -578.525837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932921 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.003 local terms energy: -154.631189 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -577.281596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.657951 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.000 local terms energy: -147.022673 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -571.740850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.740850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023091 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.008 local terms energy: -148.397560 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -47.256 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: 402 Temperature: 1.250000 Total energy: -569.882502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288771 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.011 local terms energy: -150.185208 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -557.655347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.655347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.959247 (E_RNA) where: Base-Base interactions energy: -405.617 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.005 local terms energy: -152.336544 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -542.668141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.038919 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.012 local terms energy: -136.996757 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -605.686600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.686600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.879384 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.002 local terms energy: -168.365901 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.754 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -601.828232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.828232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.342337 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.035 local terms energy: -168.714307 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -586.353112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508659 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.001 local terms energy: -151.650812 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -596.178530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.178530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.593415 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.001 local terms energy: -160.223486 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -579.683515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.683515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022227 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.003 local terms energy: -155.465532 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -49.560 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: 403 Temperature: 1.150000 Total energy: -573.813379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.152741 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.028 local terms energy: -144.896560 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -572.675305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.675305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.123969 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.006 local terms energy: -146.683229 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -565.016656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.016656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.483990 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.000 local terms energy: -138.955190 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -560.625842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.906909 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.003 local terms energy: -143.799482 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -542.247330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.247330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.475424 (E_RNA) where: Base-Base interactions energy: -400.640 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.031 local terms energy: -141.804184 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -47.973 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: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -611.313782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.313782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.775261 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -176.870 Base-Backbone interact. energy: -0.477 local terms energy: -164.734138 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -602.008058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379796 (E_RNA) where: Base-Base interactions energy: -434.522 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.046 local terms energy: -167.812234 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -580.699168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.699168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824962 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.006 local terms energy: -149.510465 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.198239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.198239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408521 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.001 local terms energy: -146.066790 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -585.582270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.582270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.762319 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.003 local terms energy: -157.597143 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -573.275528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.227408 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.170 local terms energy: -152.975181 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -577.828193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.828193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190545 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.160 local terms energy: -158.200524 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -563.576402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717560 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.003 local terms energy: -146.000996 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -561.888913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.888913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715089 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.042 local terms energy: -149.271820 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -550.101704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.101704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828849 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.001 local terms energy: -149.394843 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -608.459935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.142069 (E_RNA) where: Base-Base interactions energy: -441.059 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.001 local terms energy: -168.419726 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -600.419261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.618778 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.006 local terms energy: -165.442836 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -587.871445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266170 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.001 local terms energy: -155.472368 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -598.211610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.211610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587779 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.001 local terms energy: -160.204207 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -584.948066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245622 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.044 local terms energy: -156.477069 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -581.556402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.556402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.710432 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.002 local terms energy: -162.549850 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.613 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: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -565.067434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.126236 (E_RNA) where: Base-Base interactions energy: -420.096 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.124 local terms energy: -146.460551 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -566.829055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168834 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.001 local terms energy: -141.706970 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -543.191337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.759848 (E_RNA) where: Base-Base interactions energy: -404.802 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.005 local terms energy: -138.953447 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -554.441866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.441866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.139911 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.239 local terms energy: -144.277543 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -606.846674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.846674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.008471 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.002 local terms energy: -168.584158 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.162 (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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -601.434528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.434528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848814 (E_RNA) where: Base-Base interactions energy: -444.185 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.002 local terms energy: -158.022493 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -606.558894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.651735 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.001 local terms energy: -164.381687 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -588.220694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337093 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.006 local terms energy: -157.058092 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -47.139 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -581.410025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957830 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.004 local terms energy: -161.385956 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -571.525847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.525847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957644 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.006 local terms energy: -147.953693 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -575.422320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.422320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074468 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.002 local terms energy: -153.590226 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -565.972615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.972615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220326 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.017 local terms energy: -142.725967 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -538.405231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759710 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.122 local terms energy: -140.593079 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -533.138403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.138403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.607491 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.013 local terms energy: -120.609834 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -599.378084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.378084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821754 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.012 local terms energy: -160.983852 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -600.225890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381459 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.019 local terms energy: -167.720523 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.751 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -607.462079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.462079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681551 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.002 local terms energy: -163.771862 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -591.787126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.787126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059470 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.003 local terms energy: -153.954218 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -589.125251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.125251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.507900 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.000 local terms energy: -157.805411 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -579.622784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.622784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.974187 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.001 local terms energy: -158.004294 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -560.021978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.400806 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.001 local terms energy: -148.184003 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -549.396140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.396140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880591 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.010 local terms energy: -131.097814 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -556.693827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.693827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.319023 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.003 local terms energy: -149.767713 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -548.555233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.555233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.869686 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.007 local terms energy: -138.325674 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.368 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -610.232926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.232926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297012 (E_RNA) where: Base-Base interactions energy: -445.962 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.004 local terms energy: -164.330339 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.570 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -593.111997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.111997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537415 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -166.367 Base-Backbone interact. energy: 0.668 local terms energy: -164.973678 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -601.565271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736354 (E_RNA) where: Base-Base interactions energy: -441.293 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.000 local terms energy: -160.443377 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -594.817299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.132818 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.001 local terms energy: -167.588586 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -52.295 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -583.035981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.191820 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.013 local terms energy: -153.443080 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -580.329848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.329848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.791247 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.298 local terms energy: -150.341380 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -589.917769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.085916 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.011 local terms energy: -157.732558 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -536.786588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.786588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.404616 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.421 local terms energy: -136.312417 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -44.416 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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -560.875032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.317511 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.213 local terms energy: -143.052567 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -51.255 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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -552.008369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.927143 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -138.024298 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -610.014332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.014332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.168621 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -174.512 Base-Backbone interact. energy: 0.043 local terms energy: -165.037973 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -609.145683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.412608 (E_RNA) where: Base-Base interactions energy: -442.494 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.000 local terms energy: -166.918279 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -50.479 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: 409 Temperature: 1.000000 Total energy: -595.773393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.773393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982246 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.211 local terms energy: -163.289137 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -586.317265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889848 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.126 local terms energy: -153.719235 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -573.494004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006935 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.001 local terms energy: -145.388670 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -574.405557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681859 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.010 local terms energy: -153.958625 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -564.710363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.710363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.878706 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.009 local terms energy: -148.101948 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -564.793638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.793638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304927 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.002 local terms energy: -150.917119 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -546.075454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.075454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.402145 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.001 local terms energy: -141.132037 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -555.706730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.706730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026036 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.424 local terms energy: -142.273746 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -612.726671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.726671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.801420 (E_RNA) where: Base-Base interactions energy: -452.868 where: short stacking energy: -175.878 Base-Backbone interact. energy: -0.004 local terms energy: -159.929246 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.775 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -602.783594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.783594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.226573 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.007 local terms energy: -162.619218 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.654 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -595.917157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.917157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410762 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -175.342 Base-Backbone interact. energy: 0.223 local terms energy: -155.720588 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -597.578667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.578667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755237 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.217 local terms energy: -163.699264 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -604.005029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.005029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.192024 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.000 local terms energy: -166.318001 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -48.302 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -577.973923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.973923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.914532 (E_RNA) where: Base-Base interactions energy: -423.914 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.009 local terms energy: -154.991363 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -576.011758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.011758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.301508 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.009 local terms energy: -152.759870 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -562.525817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.525817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897807 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.032 local terms energy: -145.863538 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -558.743869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.743869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.044457 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.450 local terms energy: -138.473741 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -48.902 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -550.163032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.163032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.642765 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.173 local terms energy: -143.414958 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -47.967 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -609.708260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.708260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.018747 (E_RNA) where: Base-Base interactions energy: -446.494 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.001 local terms energy: -163.524549 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -50.870 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -599.910522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.263585 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.026 local terms energy: -157.667558 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -595.407092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814391 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.131 local terms energy: -166.756887 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -596.146160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411041 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.001 local terms energy: -168.723338 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -50.034 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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -582.013945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280708 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.005 local terms energy: -152.896733 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -49.456 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -574.903785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.903785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253007 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -167.608 Base-Backbone interact. energy: 0.710 local terms energy: -144.516958 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -48.109 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -570.174481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.174481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419375 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.002 local terms energy: -146.154595 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -567.240146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.240146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816697 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.001 local terms energy: -152.380947 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -559.054088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.054088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.521091 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.280 local terms energy: -145.816613 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -531.318604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.318604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.133999 (E_RNA) where: Base-Base interactions energy: -391.085 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.123 local terms energy: -140.925801 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -617.341422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.341422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.631724 (E_RNA) where: Base-Base interactions energy: -450.516 where: short stacking energy: -178.040 Base-Backbone interact. energy: -0.163 local terms energy: -166.952679 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -611.461478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.461478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.702656 (E_RNA) where: Base-Base interactions energy: -445.826 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.239 local terms energy: -165.637849 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -607.144336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333384 (E_RNA) where: Base-Base interactions energy: -447.023 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.012 local terms energy: -160.298248 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -589.234384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.370119 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.004 local terms energy: -158.015932 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -585.889857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.889857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.157382 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.007 local terms energy: -146.055857 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -585.947337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.947337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119565 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.009 local terms energy: -161.378186 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -572.569309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.569309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.918395 (E_RNA) where: Base-Base interactions energy: -412.104 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.000 local terms energy: -160.813771 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -561.100780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.100780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.314093 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.001 local terms energy: -143.310478 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -532.742099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.742099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.257986 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.153 local terms energy: -139.705736 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -551.520795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.520795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.605855 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.011 local terms energy: -141.062260 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -50.485 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -611.717260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.717260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.840502 (E_RNA) where: Base-Base interactions energy: -449.606 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.002 local terms energy: -162.232344 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.062 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: 413 Temperature: 0.950000 Total energy: -606.721308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.721308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.847683 (E_RNA) where: Base-Base interactions energy: -447.147 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.002 local terms energy: -159.698430 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -599.981121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142986 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.006 local terms energy: -165.738073 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.811 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: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -583.463338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.463338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703307 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.013 local terms energy: -147.711754 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -581.708483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.708483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.193522 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.122 local terms energy: -158.662869 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -588.512870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.512870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.716306 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.001 local terms energy: -149.528866 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.542 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -562.679108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.679108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035419 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.002 local terms energy: -140.022087 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -545.705377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.705377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.539976 (E_RNA) where: Base-Base interactions energy: -407.881 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.123 local terms energy: -138.535937 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -549.544012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.544012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.918960 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.004 local terms energy: -133.868108 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -549.517600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.517600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729711 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.001 local terms energy: -143.732376 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.039 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: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -608.554669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.554669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.712836 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -173.651 Base-Backbone interact. energy: -0.004 local terms energy: -165.404123 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -603.363979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.363979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430219 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.001 local terms energy: -162.149701 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -590.440538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503586 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.000 local terms energy: -158.217245 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -596.736032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848622 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.158 local terms energy: -160.221153 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -589.936722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155350 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.003 local terms energy: -158.612315 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -572.869326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.869326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.036103 (E_RNA) where: Base-Base interactions energy: -423.970 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.011 local terms energy: -149.055382 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -562.659106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.808131 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.012 local terms energy: -141.582756 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -551.462434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.462434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.707898 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.028 local terms energy: -143.706559 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -551.904686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.904686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.221611 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.003 local terms energy: -135.117896 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -47.082 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: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -549.416161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.693233 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.240 local terms energy: -143.537158 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.446 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -611.186705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.186705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.312563 (E_RNA) where: Base-Base interactions energy: -444.005 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.002 local terms energy: -167.305748 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -596.793694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.793694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019051 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.002 local terms energy: -157.326468 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -598.617799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.617799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.071847 (E_RNA) where: Base-Base interactions energy: -437.967 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.219 local terms energy: -160.886403 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -589.961582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.961582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062539 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.002 local terms energy: -156.096211 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -578.465277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.465277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.703533 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.001 local terms energy: -156.117052 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -48.399 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: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -580.067857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.067857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.361262 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.002 local terms energy: -148.162569 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -561.785579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.363882 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.069 local terms energy: -148.221795 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -557.195348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.195348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640364 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.001 local terms energy: -143.878027 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -561.702992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.261556 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.008 local terms energy: -143.298328 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -49.930 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -549.116180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.116180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.597439 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.009 local terms energy: -137.664885 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -47.400 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -608.984574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.984574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.112771 (E_RNA) where: Base-Base interactions energy: -442.330 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.000 local terms energy: -166.782330 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -600.920013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.352838 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.000 local terms energy: -166.976671 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.432688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663614 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.156 local terms energy: -151.006910 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -592.501796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.501796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790622 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.041 local terms energy: -156.771796 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -587.495747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.756237 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.000 local terms energy: -163.340617 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -571.265366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678215 (E_RNA) where: Base-Base interactions energy: -415.687 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.002 local terms energy: -155.989437 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -48.957 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: 416 Temperature: 1.200000 Total energy: -576.278733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.278733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.501015 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.004 local terms energy: -146.292949 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -569.189914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.189914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.367911 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.043 local terms energy: -155.350221 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -49.608 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -572.970726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.970726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.202882 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.000 local terms energy: -147.724085 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -551.653583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.653583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216185 (E_RNA) where: Base-Base interactions energy: -403.377 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.117 local terms energy: -148.722580 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.408 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: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -612.007578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.007578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.039341 (E_RNA) where: Base-Base interactions energy: -451.130 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.001 local terms energy: -160.908250 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -602.049756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.049756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292440 (E_RNA) where: Base-Base interactions energy: -447.064 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.239 local terms energy: -155.088187 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -592.333950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.333950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468761 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.005 local terms energy: -159.020013 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -578.434823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.434823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072757 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.047 local terms energy: -157.722957 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.634 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -582.362273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928413 (E_RNA) where: Base-Base interactions energy: -419.548 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.379888 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -581.668508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794433 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.002 local terms energy: -154.132800 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -567.078688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.078688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.179972 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.012 local terms energy: -145.008429 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.397 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -569.452388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.452388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742515 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.129 local terms energy: -153.010196 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -565.438882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.438882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.580675 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.007 local terms energy: -142.799421 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -48.480 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -566.319137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.319137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.526980 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.001 local terms energy: -131.467189 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -49.112 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -590.873010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.873010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967224 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.189 local terms energy: -159.842758 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -605.536478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.781938 (E_RNA) where: Base-Base interactions energy: -441.815 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.002 local terms energy: -163.965221 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -599.335307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981609 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.123 local terms energy: -159.100015 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.001 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -589.904283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.904283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094014 (E_RNA) where: Base-Base interactions energy: -430.025 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.001 local terms energy: -160.068722 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.352 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: 418 Temperature: 1.100000 Total energy: -583.044944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763101 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.319 local terms energy: -150.284790 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -51.768 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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -579.850819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.850819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040632 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.005 local terms energy: -150.334567 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.241 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -571.909293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.702613 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.003 local terms energy: -151.794949 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.601 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: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -557.595291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.595291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.839567 (E_RNA) where: Base-Base interactions energy: -416.186 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.133 local terms energy: -141.520427 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -47.900 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: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -551.625958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.625958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.865868 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.006 local terms energy: -142.486536 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -545.700840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260890 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.281 local terms energy: -141.001427 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.959 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: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -602.594596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.738162 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.000 local terms energy: -162.094710 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -51.120 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: 419 Temperature: 0.950000 Total energy: -596.244152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.244152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557024 (E_RNA) where: Base-Base interactions energy: -438.972 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.002 local terms energy: -157.582810 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -597.316365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.316365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.443728 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.015 local terms energy: -166.879705 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.127 (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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -595.774771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.774771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.084994 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.013 local terms energy: -158.470915 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -50.576 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -586.414600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.414600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.202623 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.001 local terms energy: -157.230465 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -569.050738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.969072 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.001 local terms energy: -158.679118 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -570.398758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.398758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852571 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.003 local terms energy: -148.315242 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -575.573266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.573266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.678327 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.007 local terms energy: -140.334755 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -558.800669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.800669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.090692 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.011 local terms energy: -143.539884 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.887 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: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -543.025761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.025761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.969996 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.488 local terms energy: -137.729154 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -602.274254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.274254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879104 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.000 local terms energy: -164.655983 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.830 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: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -607.456894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.456894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.504546 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.126 local terms energy: -166.227962 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -48.241 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: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -593.064820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.544333 (E_RNA) where: Base-Base interactions energy: -438.882 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.001 local terms energy: -154.661445 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.514 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: 420 Temperature: 1.050000 Total energy: -587.633325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026871 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.004 local terms energy: -150.618559 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -582.569517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.569517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712593 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.003 local terms energy: -142.441868 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -583.346967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.453416 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -160.982 Base-Backbone interact. energy: 0.328 local terms energy: -153.230731 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -573.532832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.532832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.706066 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -165.398 Base-Backbone interact. energy: 0.655 local terms energy: -147.206773 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.575 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -576.383868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583034 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.001 local terms energy: -151.112311 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -559.025770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.494950 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.001 local terms energy: -147.940220 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -540.307700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.307700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.575735 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.003 local terms energy: -121.733986 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -46.866 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -594.198742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325515 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.155 local terms energy: -156.949117 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -602.038258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.038258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.492374 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.001 local terms energy: -167.026956 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -599.883971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.883971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.694720 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.003 local terms energy: -167.134105 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -591.957246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.319756 (E_RNA) where: Base-Base interactions energy: -444.264 where: short stacking energy: -176.213 Base-Backbone interact. energy: -0.003 local terms energy: -148.052036 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -585.833321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493580 (E_RNA) where: Base-Base interactions energy: -431.881 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.580 local terms energy: -154.032318 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -578.050593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561461 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.122 local terms energy: -150.163700 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -579.280076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550285 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.308 local terms energy: -156.254376 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -565.663153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.958991 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.001 local terms energy: -143.964342 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -50.047 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: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -564.238116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.238116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324604 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.001 local terms energy: -138.593268 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -545.497179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.497179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.830011 (E_RNA) where: Base-Base interactions energy: -400.227 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.001 local terms energy: -145.601880 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -613.118864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.118864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.463111 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.000 local terms energy: -168.295693 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.424 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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -605.669683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.669683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.821011 (E_RNA) where: Base-Base interactions energy: -444.392 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.123 local terms energy: -163.764692 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -599.086649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287447 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -160.180004 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -594.588997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.588997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368368 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -170.948 Base-Backbone interact. energy: 0.133 local terms energy: -167.737580 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -580.898199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.898199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.102838 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.003 local terms energy: -153.674687 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -585.773279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166845 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.003 local terms energy: -147.514146 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -53.084 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.158566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.158566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.546287 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.002 local terms energy: -143.759410 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -50.309 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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -546.198396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.198396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.313002 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.242 local terms energy: -140.293245 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -47.787 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: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -546.866495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093847 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -149.033 Base-Backbone interact. energy: -0.153 local terms energy: -143.690085 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -48.574 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -556.985786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.985786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.184021 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.002 local terms energy: -144.695146 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -48.156 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.860151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003370 (E_RNA) where: Base-Base interactions energy: -442.560 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.000 local terms energy: -166.443227 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -597.513346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.215233 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.363 local terms energy: -161.941660 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -592.085147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261525 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.005 local terms energy: -153.928260 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -600.877127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.877127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372551 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.001 local terms energy: -162.325725 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -578.344682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.600789 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.003 local terms energy: -149.849639 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.108 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -580.651710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.651710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.999374 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.122 local terms energy: -158.677110 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.127 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -570.316285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.316285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.661513 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.001 local terms energy: -136.532814 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -46.459 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: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -551.106526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.106526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.526462 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.004 local terms energy: -141.604340 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -548.648333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.648333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.161341 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.008 local terms energy: -129.334341 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -10.832 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -46.404 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: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -551.790023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.034715 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.290 local terms energy: -145.876765 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.842 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -609.382262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.382262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.442390 (E_RNA) where: Base-Base interactions energy: -446.432 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.000 local terms energy: -163.010341 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -594.958912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.958912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295425 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -175.525 Base-Backbone interact. energy: -0.000 local terms energy: -151.654637 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -593.501148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.501148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878836 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.059 local terms energy: -164.052363 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.586 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: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -595.041309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136916 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.004 local terms energy: -161.415959 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -51.709 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -570.949536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.949536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990119 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.582 local terms energy: -151.604890 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -46.913 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: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -575.462716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.462716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.062799 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.018 local terms energy: -150.400405 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -49.587 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -569.788856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.788856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.273160 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.003 local terms energy: -154.553052 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -556.298275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.298275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685319 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.001 local terms energy: -145.810908 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -563.664703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.038474 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.005 local terms energy: -149.562593 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -547.571422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.290663 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.013 local terms energy: -144.092188 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -608.784147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.784147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906017 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.000 local terms energy: -168.609198 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -593.850699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.909538 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.000 local terms energy: -163.087910 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -596.523105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573712 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.003 local terms energy: -160.496488 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.958 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: 425 Temperature: 1.050000 Total energy: -578.780551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.462281 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.007 local terms energy: -156.210271 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -594.339927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683472 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.000 local terms energy: -156.991624 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -572.584469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.319087 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.165 local terms energy: -147.604197 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -569.842294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.842294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224407 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.002 local terms energy: -151.985777 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -561.363409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882527 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.360 local terms energy: -146.524185 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -564.115253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.115253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492382 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.518 local terms energy: -142.033647 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -542.149418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.149418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.827818 (E_RNA) where: Base-Base interactions energy: -415.469 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.004 local terms energy: -127.354094 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -610.775375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.775375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.175218 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.000 local terms energy: -169.175407 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -592.119709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.119709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249681 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.001 local terms energy: -160.776702 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -595.166363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393729 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.002 local terms energy: -156.665532 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -50.365 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: 426 Temperature: 1.050000 Total energy: -596.384957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.530005 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.001 local terms energy: -161.594437 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -580.523855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.523855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.081802 (E_RNA) where: Base-Base interactions energy: -433.666 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.001 local terms energy: -147.414622 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -575.106559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568507 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.001 local terms energy: -138.806655 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -560.675484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.098411 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.003 local terms energy: -145.063122 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -48.083 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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -562.332253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.901025 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.002 local terms energy: -151.511318 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -557.750522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.750522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061526 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.004 local terms energy: -144.452700 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -546.501635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.501635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.889890 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.006 local terms energy: -143.944220 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -48.716 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: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -614.181630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.181630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.386929 (E_RNA) where: Base-Base interactions energy: -443.575 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.239 local terms energy: -171.295404 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -596.578713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.578713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784701 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.002 local terms energy: -165.309157 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -584.671779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.671779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.941781 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.001 local terms energy: -151.850381 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -587.689084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.689084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766023 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.044 local terms energy: -155.682671 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -588.164187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.246970 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.203 local terms energy: -154.768232 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -50.129 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -576.449200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.449200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669546 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.001 local terms energy: -152.074041 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -51.247 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: 427 Temperature: 1.200000 Total energy: -559.612949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.113190 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.006 local terms energy: -147.308396 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -574.578496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.849455 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.003 local terms energy: -155.890856 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -552.535716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.535716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900353 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.006 local terms energy: -134.837320 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -535.490345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.490345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035433 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.002 local terms energy: -123.875348 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -50.026 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -607.104005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.104005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.304104 (E_RNA) where: Base-Base interactions energy: -447.909 where: short stacking energy: -174.406 Base-Backbone interact. energy: -0.001 local terms energy: -159.394102 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.837 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: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -603.655377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854692 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.001 local terms energy: -161.797282 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -592.321384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579185 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.005 local terms energy: -152.810324 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -585.234061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.234061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354896 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.044 local terms energy: -147.884477 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -593.260360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.260360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408126 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.002 local terms energy: -155.649681 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -578.739036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.939199 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.004 local terms energy: -160.671846 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.664 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -566.037025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.037025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493760 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.001 local terms energy: -150.511626 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.579 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: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -572.751122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078509 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.001 local terms energy: -142.401404 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -554.468237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.468237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.783486 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.002 local terms energy: -142.024798 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -46.053 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -533.439990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.439990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.461210 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -149.086 Base-Backbone interact. energy: 1.387 local terms energy: -138.999755 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -50.004 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -610.228274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.228274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.299907 (E_RNA) where: Base-Base interactions energy: -448.298 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.002 local terms energy: -161.999654 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -51.597 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -606.427548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.427548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.771556 (E_RNA) where: Base-Base interactions energy: -437.164 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.001 local terms energy: -169.605787 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.559 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -600.785597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.785597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.851170 (E_RNA) where: Base-Base interactions energy: -450.632 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.001 local terms energy: -150.218706 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -603.546751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.546751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791939 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.001 local terms energy: -159.524129 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -576.226029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.226029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688913 (E_RNA) where: Base-Base interactions energy: -419.867 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.003 local terms energy: -156.819075 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -565.396611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.396611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654253 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.001 local terms energy: -141.047318 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -576.867384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086332 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.239 local terms energy: -147.917597 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -558.687617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.687617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157206 (E_RNA) where: Base-Base interactions energy: -413.447 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.043 local terms energy: -145.667358 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -540.332587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.332587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816477 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.292 local terms energy: -138.538010 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.604 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: 429 Temperature: 1.350000 Total energy: -532.907591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.907591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854475 (E_RNA) where: Base-Base interactions energy: -401.811 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.211 local terms energy: -133.760811 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -612.696446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.696446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.835116 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.000 local terms energy: -171.562285 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -600.339093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.339093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.618650 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.010 local terms energy: -163.681463 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -602.896798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.896798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.116196 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.002 local terms energy: -160.538341 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.971 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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -578.647953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692324 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.002 local terms energy: -156.597178 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -587.968278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499998 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.026 local terms energy: -152.300348 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -571.236975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.444553 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.002 local terms energy: -150.216071 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.509 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -579.401564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.747259 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.156 local terms energy: -156.500699 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.251 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: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -558.698911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.076157 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.001 local terms energy: -140.113767 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -544.633374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.137978 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.003 local terms energy: -132.167212 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -541.432624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.432624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.586127 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.001 local terms energy: -132.454972 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -46.366 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -615.149471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.149471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.250486 (E_RNA) where: Base-Base interactions energy: -447.731 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.001 local terms energy: -168.111691 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -595.219708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357497 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.122 local terms energy: -159.916014 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.952 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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -597.314283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721712 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.001 local terms energy: -164.178282 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.066083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328504 (E_RNA) where: Base-Base interactions energy: -441.552 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.001 local terms energy: -142.775383 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -47.768 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: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -587.217283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.217283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.536472 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.002 local terms energy: -160.518547 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -580.430724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.430724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.740867 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.002 local terms energy: -153.087683 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -576.915979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.238416 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.001 local terms energy: -159.633377 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -50.035 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: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -561.228130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.228130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905961 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.004 local terms energy: -142.874717 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -553.732765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.023443 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.162 local terms energy: -149.218917 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -551.475112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.475112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.723787 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.005 local terms energy: -142.255291 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -608.399570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.399570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.407851 (E_RNA) where: Base-Base interactions energy: -441.940 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.124 local terms energy: -166.344661 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -51.747 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -604.390310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.779245 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.001 local terms energy: -165.013695 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.003 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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -596.258445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.258445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767221 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.001 local terms energy: -161.951186 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -593.575955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.575955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722438 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.001 local terms energy: -161.043317 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -580.636193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.636193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.999992 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.003 local terms energy: -154.621759 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -48.238 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -573.860351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.860351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150242 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.013 local terms energy: -160.714213 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -48.928 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -576.900354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216438 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -164.008 Base-Backbone interact. energy: 0.081 local terms energy: -155.088668 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -565.460966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683529 (E_RNA) where: Base-Base interactions energy: -413.632 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.001 local terms energy: -152.050596 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -558.452002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.722002 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.002 local terms energy: -136.927814 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -549.138740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.138740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.539367 (E_RNA) where: Base-Base interactions energy: -411.288 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.018 local terms energy: -138.885846 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -612.926129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.926129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.137062 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -174.663 Base-Backbone interact. energy: -0.000 local terms energy: -174.032558 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -51.431 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -605.142149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.142149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.156962 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.003 local terms energy: -159.110506 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -594.680921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.680921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.842864 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.002 local terms energy: -164.595487 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -596.773996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941765 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.001 local terms energy: -162.045723 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.952 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: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -577.960854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.960854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.001265 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.002 local terms energy: -151.115533 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -48.359 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: 433 Temperature: 1.150000 Total energy: -570.304495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.304495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.387028 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.001 local terms energy: -145.388103 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -564.343445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657152 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -156.347 Base-Backbone interact. energy: 0.570 local terms energy: -156.214843 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.690 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -554.498744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.498744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.650270 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -157.930 Base-Backbone interact. energy: 1.826 local terms energy: -145.982902 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -559.016239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181203 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.005 local terms energy: -131.864770 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -49.539 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -541.441227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.441227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867120 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.035 local terms energy: -146.649585 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -616.365263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.365263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.813353 (E_RNA) where: Base-Base interactions energy: -447.464 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.001 local terms energy: -169.377068 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -594.518348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.518348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096004 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.003 local terms energy: -158.636263 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -592.542756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728783 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.005 local terms energy: -162.530441 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -599.986641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.986641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.280537 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.043 local terms energy: -160.908254 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -581.499147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.587833 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.006 local terms energy: -151.963154 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -567.418429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.602095 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.315 local terms energy: -144.667470 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -557.074210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.074210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.739358 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.010 local terms energy: -140.066126 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -560.125035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.584206 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.069 local terms energy: -144.232840 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -548.435583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.435583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.593404 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.278 local terms energy: -133.516529 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -45.037 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: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -537.527747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.527747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.883009 (E_RNA) where: Base-Base interactions energy: -399.705 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.012 local terms energy: -138.165515 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -610.676421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.676421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.047029 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.003 local terms energy: -167.010217 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -604.476474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.476474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859857 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.001 local terms energy: -167.263999 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -585.442458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601676 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.125 local terms energy: -163.115887 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -592.561102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045751 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.001 local terms energy: -162.776924 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -595.000258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.000258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153988 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.001 local terms energy: -157.668390 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -572.549624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.549624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.895697 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.010 local terms energy: -150.977660 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -576.878613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.878613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.253075 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.015 local terms energy: -155.006859 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.677 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: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -574.360215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.680450 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.001 local terms energy: -147.417862 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -554.304334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.304334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.492016 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.291 local terms energy: -145.530630 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -549.031974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.031974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.845057 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.021 local terms energy: -128.556356 where: bonds (distance) C4'-P energy: -9.563 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -612.062806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.062806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.213335 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.001 local terms energy: -165.080291 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -51.410 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -594.963832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.963832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.119961 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.009 local terms energy: -159.508574 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -49.673 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -609.235101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.486478 (E_RNA) where: Base-Base interactions energy: -448.545 where: short stacking energy: -177.022 Base-Backbone interact. energy: -0.002 local terms energy: -160.939314 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -582.572901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.053451 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.002 local terms energy: -150.294013 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -577.307392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.675978 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -162.006 Base-Backbone interact. energy: 0.187 local terms energy: -158.409784 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -565.975186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.975186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042282 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.000 local terms energy: -149.286812 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -49.284 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: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -572.063105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.063105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.289620 (E_RNA) where: Base-Base interactions energy: -434.932 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.008 local terms energy: -137.349251 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -47.832 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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -573.471625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103266 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.001 local terms energy: -154.950581 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -568.670676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915182 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.165 local terms energy: -137.592303 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -547.725592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.995477 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.001 local terms energy: -133.706849 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -49.720 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -607.923641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.923641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.254861 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.001 local terms energy: -163.236877 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -596.601716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.913998 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.002 local terms energy: -160.748570 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -47.489 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: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -596.473175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.473175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777735 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.240 local terms energy: -158.990364 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -584.751333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.751333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260030 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.042 local terms energy: -164.585420 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -577.958429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362597 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.022 local terms energy: -149.160301 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.907 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -572.616927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.616927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.849443 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -150.952610 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -574.688419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.261370 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.004 local terms energy: -151.386164 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -572.361036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.361036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646788 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.041 local terms energy: -148.626990 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -552.809297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026127 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -157.022 Base-Backbone interact. energy: 0.249 local terms energy: -141.441242 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -47.835 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -535.010289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.537046 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.001 local terms energy: -133.655636 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -45.961 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: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -598.170557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.415615 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -175.830 Base-Backbone interact. energy: -0.002 local terms energy: -162.165164 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -604.952598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038624 (E_RNA) where: Base-Base interactions energy: -443.820 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.004 local terms energy: -161.215150 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -599.617938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.949703 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.009 local terms energy: -161.905630 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -51.755 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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -582.742752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.742752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.897567 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.022 local terms energy: -152.094184 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -47.793 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: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -594.126530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.126530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255462 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.001 local terms energy: -162.730460 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -572.649043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.832844 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.002 local terms energy: -150.448936 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -574.903824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.903824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059810 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -146.656013 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -570.488445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.488445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.594735 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.001 local terms energy: -140.239972 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -46.646 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -572.780030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526266 (E_RNA) where: Base-Base interactions energy: -422.312 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.004 local terms energy: -151.210004 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -553.816103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.816103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.064780 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.002 local terms energy: -137.053804 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -45.188 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.772811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.772811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.898759 (E_RNA) where: Base-Base interactions energy: -445.647 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.001 local terms energy: -161.822092 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -603.132796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.132796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.267922 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.013 local terms energy: -159.429261 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -596.986450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.986450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250307 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.005 local terms energy: -165.433040 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.404 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: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -577.188575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.188575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.499074 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.017 local terms energy: -152.681645 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -580.513466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855451 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.006 local terms energy: -152.237194 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -578.021747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103058 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.001 local terms energy: -148.238201 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.549 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: 439 Temperature: 1.200000 Total energy: -562.051803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336158 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.001 local terms energy: -139.408285 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.284 (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: 439 Temperature: 1.250000 Total energy: -565.861553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.861553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373088 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.002 local terms energy: -150.947790 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -561.749311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.117204 (E_RNA) where: Base-Base interactions energy: -418.362 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.002 local terms energy: -144.210915 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -546.001659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.001659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.346101 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -163.793 Base-Backbone interact. energy: 7.460 local terms energy: -135.779279 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -46.707 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: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -607.866013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.866013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.232604 (E_RNA) where: Base-Base interactions energy: -442.707 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.001 local terms energy: -165.741557 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -605.766396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.828133 (E_RNA) where: Base-Base interactions energy: -446.310 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.001 local terms energy: -159.517785 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -587.002475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529925 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.157 local terms energy: -155.618972 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -587.511616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.511616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818331 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.774 local terms energy: -166.215850 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -48.245 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -582.857225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.857225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140151 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.002 local terms energy: -157.020771 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.494 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -575.953543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183569 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.001 local terms energy: -159.521205 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -567.377128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.099117 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -153.827 Base-Backbone interact. energy: 0.256 local terms energy: -158.905982 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -565.730868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.730868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.202635 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.001 local terms energy: -154.418500 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -559.971055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.971055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.234935 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.001 local terms energy: -138.559136 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -564.456603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.456603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.815092 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.001 local terms energy: -157.467949 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -615.742846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.742846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.243965 (E_RNA) where: Base-Base interactions energy: -447.150 where: short stacking energy: -179.956 Base-Backbone interact. energy: -0.000 local terms energy: -169.093724 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -606.021627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.338930 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.126 local terms energy: -168.711462 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -597.651994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.045642 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.002 local terms energy: -154.545055 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -52.464 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: 441 Temperature: 1.050000 Total energy: -583.659381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.934354 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.123 local terms energy: -156.639102 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -574.743027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.743027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.110382 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.005 local terms energy: -147.356836 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.460 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -571.860238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.213927 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.002 local terms energy: -146.543858 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -555.812484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.397382 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.167 local terms energy: -135.411026 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -563.391609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.391609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822518 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.001 local terms energy: -144.927843 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.363 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -556.517131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.517131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153661 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.636 local terms energy: -137.121801 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -49.261 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -559.719954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.719954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202653 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.212 local terms energy: -139.958664 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -49.160 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -614.339556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.339556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.398145 (E_RNA) where: Base-Base interactions energy: -447.670 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.002 local terms energy: -166.761359 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.059 (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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -604.143199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.143199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.446554 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.002 local terms energy: -171.635231 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -593.841120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.841120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342844 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.002 local terms energy: -166.966806 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -589.141451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.141451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330316 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.002 local terms energy: -160.636300 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -578.713939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.713939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.164247 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.597 local terms energy: -148.075736 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -583.586212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.819398 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.575 local terms energy: -155.637123 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.688 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -570.094848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.094848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421258 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.003 local terms energy: -152.615976 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -556.801085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.801085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.138070 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.042 local terms energy: -137.819591 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -558.193420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.193420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.920013 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.001 local terms energy: -149.179037 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -46.339 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -537.647899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.647899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.326307 (E_RNA) where: Base-Base interactions energy: -397.052 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.042 local terms energy: -141.232708 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -49.537 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -611.733671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.733671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.974712 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.002 local terms energy: -169.817191 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.284932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.284932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.531434 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.002 local terms energy: -169.262695 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -597.888746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.888746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.987914 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.946666 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -50.566 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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -578.476252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.476252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678511 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.013 local terms energy: -153.672997 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -596.819826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.819826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.964848 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.004 local terms energy: -156.780324 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -579.214645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382405 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.016 local terms energy: -147.032646 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -552.810530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.810530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274033 (E_RNA) where: Base-Base interactions energy: -403.096 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.015 local terms energy: -150.162940 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -575.598284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.598284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.958103 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.001 local terms energy: -151.084811 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -549.395546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.640058 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.246 local terms energy: -133.141267 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -552.441048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.441048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617257 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.002 local terms energy: -144.671886 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -46.221 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -614.054088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.054088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.219877 (E_RNA) where: Base-Base interactions energy: -449.088 where: short stacking energy: -175.999 Base-Backbone interact. energy: -0.002 local terms energy: -165.129316 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.930577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.930577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285950 (E_RNA) where: Base-Base interactions energy: -442.011 where: short stacking energy: -173.242 Base-Backbone interact. energy: 0.445 local terms energy: -165.007052 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -587.648410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.648410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109991 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.001 local terms energy: -151.069010 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -602.224149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.224149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.392451 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.000 local terms energy: -166.981074 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.704 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: 444 Temperature: 1.100000 Total energy: -577.630490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.630490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881268 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.013 local terms energy: -151.811476 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -50.540 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -574.552750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.552750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.785764 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.002 local terms energy: -154.110472 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -567.731351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510524 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.214 local terms energy: -149.130619 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -557.950945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.950945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757102 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.005 local terms energy: -141.931812 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -50.158 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: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -562.133488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.133488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.488042 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.000 local terms energy: -143.309214 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -47.884 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -542.450033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.450033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.768719 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.001 local terms energy: -132.331235 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -606.443547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.443547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.491090 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.001 local terms energy: -166.195554 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -593.035031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244205 (E_RNA) where: Base-Base interactions energy: -437.359 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.281 local terms energy: -157.579650 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -594.872263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.371102 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.001 local terms energy: -164.451882 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -586.041819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.041819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393685 (E_RNA) where: Base-Base interactions energy: -432.519 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.000 local terms energy: -153.874410 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.113 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: 445 Temperature: 1.100000 Total energy: -585.906557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312388 (E_RNA) where: Base-Base interactions energy: -429.262 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.002 local terms energy: -157.048067 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -569.728131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007908 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.001 local terms energy: -155.081239 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -47.528 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: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -558.884437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.248715 (E_RNA) where: Base-Base interactions energy: -417.928 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.163 local terms energy: -145.191571 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -572.567992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882450 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.003 local terms energy: -146.902475 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -544.722078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.722078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073725 (E_RNA) where: Base-Base interactions energy: -407.032 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.005 local terms energy: -139.024551 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -554.637712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.637712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663309 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.072 local terms energy: -144.032148 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -602.321234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.321234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393084 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.000 local terms energy: -160.792865 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -50.010 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -595.172236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466188 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.005 local terms energy: -156.896832 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -594.126969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.126969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.719990 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -173.972 Base-Backbone interact. energy: -0.260 local terms energy: -153.566645 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -591.625170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946469 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.041 local terms energy: -157.669536 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -586.730801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.730801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849029 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.016 local terms energy: -159.331340 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -572.826957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.240874 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.042 local terms energy: -151.433738 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.756 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -572.722935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.722935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179925 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.000 local terms energy: -143.685273 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -46.683 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -557.278626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800977 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.005 local terms energy: -143.238171 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -561.941017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.941017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.356823 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.241 local terms energy: -144.900034 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -530.403307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.403307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.446609 (E_RNA) where: Base-Base interactions energy: -382.949 where: short stacking energy: -146.040 Base-Backbone interact. energy: 1.078 local terms energy: -149.575732 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -608.195422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288696 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.000 local terms energy: -168.615345 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -51.166 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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -602.057725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386750 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.126 local terms energy: -163.001235 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.918 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -593.740837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.740837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280426 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.001 local terms energy: -165.057085 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -595.247459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.247459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612780 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.001 local terms energy: -165.085744 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.319 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: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -582.873697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.054538 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.292 local terms energy: -155.550904 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -585.562183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.562183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877107 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.000 local terms energy: -149.838919 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -48.325 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: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -579.370920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555766 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.000 local terms energy: -158.331256 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -51.088 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: 447 Temperature: 1.250000 Total energy: -555.857250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.857250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.021704 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.100 local terms energy: -146.212123 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.260 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -556.273392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.273392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.664853 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.227 local terms energy: -149.343957 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -47.869 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -526.301211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.301211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.746844 (E_RNA) where: Base-Base interactions energy: -396.898 where: short stacking energy: -151.924 Base-Backbone interact. energy: 4.981 local terms energy: -134.829409 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -607.370570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657128 (E_RNA) where: Base-Base interactions energy: -447.387 where: short stacking energy: -174.725 Base-Backbone interact. energy: -0.000 local terms energy: -160.269464 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -609.169242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.363783 (E_RNA) where: Base-Base interactions energy: -437.771 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.042 local terms energy: -171.551022 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.233 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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -598.073195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306388 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.000 local terms energy: -167.093686 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -586.980645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.298994 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.041 local terms energy: -157.535096 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -580.480174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.480174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978952 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.044 local terms energy: -159.743779 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -573.948978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.948978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559588 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.001 local terms energy: -157.860582 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.243 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: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -566.278492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.278492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496772 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.043 local terms energy: -142.512427 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -49.007 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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -579.673861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.673861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210833 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.001 local terms energy: -156.133625 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -558.966983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.188275 (E_RNA) where: Base-Base interactions energy: -411.934 where: short stacking energy: -154.333 Base-Backbone interact. energy: 0.015 local terms energy: -147.269567 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -50.379 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -558.210737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.210737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.918984 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.003 local terms energy: -149.453400 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.485 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -610.190287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.190287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.366421 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -173.877 Base-Backbone interact. energy: -0.001 local terms energy: -168.900273 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -603.955991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.955991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033542 (E_RNA) where: Base-Base interactions energy: -444.528 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.001 local terms energy: -160.049500 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -595.530794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.530794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.855739 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.001 local terms energy: -163.561524 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -586.220692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368832 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.006 local terms energy: -156.252842 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -577.949818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.949818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263809 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.003 local terms energy: -162.201551 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -574.931190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.376810 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.004 local terms energy: -150.693053 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -49.377 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -563.637329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.637329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.084208 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.002 local terms energy: -137.479693 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -558.071102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316151 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.011 local terms energy: -145.851061 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -568.256391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.256391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618172 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.868 local terms energy: -146.305955 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -51.046 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: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -541.504778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.504778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.919369 (E_RNA) where: Base-Base interactions energy: -410.782 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.002 local terms energy: -132.828831 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -602.563803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.563803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.624490 (E_RNA) where: Base-Base interactions energy: -444.896 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.001 local terms energy: -157.727078 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.450 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: 450 Temperature: 0.950000 Total energy: -603.353631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.353631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.467153 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.006 local terms energy: -162.678880 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -594.315754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.549921 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.001 local terms energy: -148.885250 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -583.024827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451062 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.002 local terms energy: -154.916880 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -576.808849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.808849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017443 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.000 local terms energy: -145.518431 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.062 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -576.415404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.709263 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.003 local terms energy: -148.314684 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -562.870333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188841 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.016 local terms energy: -144.463561 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -47.689 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: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -558.172280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.172280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.616864 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -165.160 Base-Backbone interact. energy: 0.785 local terms energy: -139.747900 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -558.917881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.917881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.300956 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.001 local terms energy: -142.392209 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.366 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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -555.727957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.727957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886641 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.001 local terms energy: -147.459388 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.908626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.908626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045210 (E_RNA) where: Base-Base interactions energy: -442.765 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.000 local terms energy: -162.279526 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -603.647302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.647302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788588 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.279 local terms energy: -166.258628 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -599.581211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.581211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891982 (E_RNA) where: Base-Base interactions energy: -444.484 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.003 local terms energy: -155.405343 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -583.947901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224087 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.002 local terms energy: -155.706920 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -589.566688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625206 (E_RNA) where: Base-Base interactions energy: -438.259 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.123 local terms energy: -151.243621 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -50.791 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -581.152150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.152150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479458 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.026 local terms energy: -158.036443 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -564.882122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.072461 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.241 local terms energy: -146.023330 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -562.716392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.716392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.170448 (E_RNA) where: Base-Base interactions energy: -413.591 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.004 local terms energy: -151.139269 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -559.187820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.187820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312259 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.018 local terms energy: -140.050529 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -540.107893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.107893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.607410 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.001 local terms energy: -140.639412 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -613.231332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.231332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.354120 (E_RNA) where: Base-Base interactions energy: -452.105 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.000 local terms energy: -161.249064 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -49.536 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: 452 Temperature: 0.950000 Total energy: -607.532303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.532303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.865944 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.001 local terms energy: -168.067435 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -595.949847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.949847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.208669 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -173.087 Base-Backbone interact. energy: -0.001 local terms energy: -155.907400 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.848 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -593.804567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.804567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097688 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.239 local terms energy: -160.284798 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.198 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: 452 Temperature: 1.100000 Total energy: -577.000728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.000728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.426577 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.007 local terms energy: -148.788210 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -567.332815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.332815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414244 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.241 local terms energy: -139.765173 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -45.831 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -570.154030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.395011 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.217 local terms energy: -144.913978 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -557.918758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.918758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.356109 (E_RNA) where: Base-Base interactions energy: -403.884 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.002 local terms energy: -154.470151 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -550.718701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214943 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.004 local terms energy: -139.571228 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -47.751 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -544.823593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.823593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559585 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.042 local terms energy: -139.005548 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -608.678141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.678141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.768577 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -176.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.683788 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -603.569392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.569392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.020988 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.001 local terms energy: -167.490863 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.397 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: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -599.559459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.559459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773153 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.001 local terms energy: -161.151467 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -52.348 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: 453 Temperature: 1.050000 Total energy: -598.454592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.505183 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.003 local terms energy: -162.331790 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -576.357095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.357095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695624 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.297 local terms energy: -150.870123 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -46.674 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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -573.751022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378052 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.491 local terms energy: -155.160990 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -49.520 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -579.238388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.238388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.405593 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.002 local terms energy: -156.347036 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.591 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: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -574.827846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949497 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.285 local terms energy: -154.316270 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.209 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -540.070010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.070010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.216235 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.002 local terms energy: -128.993456 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -538.750956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.750956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.055178 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.015 local terms energy: -136.144132 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -604.576143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.576143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.682441 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.001 local terms energy: -160.158180 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.960341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.021990 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.001 local terms energy: -166.964734 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -52.196 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -587.499871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.499871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800540 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.000 local terms energy: -153.856438 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -47.894 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: 454 Temperature: 1.050000 Total energy: -595.965326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.965326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.366058 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.001 local terms energy: -162.402702 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -588.595297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.595297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.768184 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.006 local terms energy: -154.691503 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -48.661 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -575.705761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944806 (E_RNA) where: Base-Base interactions energy: -430.696 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.238 local terms energy: -145.010336 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -572.089467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.089467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412126 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.001 local terms energy: -145.409595 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -50.789 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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -573.093011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.357819 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.296 local terms energy: -151.644268 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -552.663522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.663522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965876 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.001 local terms energy: -154.233386 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -535.706535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.706535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.010441 (E_RNA) where: Base-Base interactions energy: -414.582 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.002 local terms energy: -121.426262 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -608.822409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.822409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.853272 (E_RNA) where: Base-Base interactions energy: -446.696 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.001 local terms energy: -162.156706 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.282 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -610.176974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.344516 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.005 local terms energy: -168.442990 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -598.429741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685690 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.000 local terms energy: -160.420007 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -595.178163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.178163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600708 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.001 local terms energy: -161.579534 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -590.115645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231942 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.001 local terms energy: -164.765662 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -572.304373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472158 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.004 local terms energy: -152.016313 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -575.873052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129975 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.589 local terms energy: -147.366965 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.689 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: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -549.183084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.183084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.354909 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.003 local terms energy: -133.307144 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -47.091 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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -564.916406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.916406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943981 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.004 local terms energy: -144.185761 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -542.613262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.613262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.515408 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.241 local terms energy: -137.279760 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -618.139826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.139826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.344519 (E_RNA) where: Base-Base interactions energy: -451.478 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.001 local terms energy: -167.424533 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -599.853203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.962609 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.002 local terms energy: -155.480731 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -597.367009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.367009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496553 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.000 local terms energy: -159.856905 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.277 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: 456 Temperature: 1.050000 Total energy: -596.648754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.648754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886383 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.650 local terms energy: -167.918262 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -50.339 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: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -584.918384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.272823 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.281 local terms energy: -160.857990 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -580.432969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.432969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.604667 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.001 local terms energy: -155.256061 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -561.150293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.150293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.859724 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.002 local terms energy: -146.950719 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -572.381536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627855 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.003 local terms energy: -145.250741 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -44.352 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -550.319721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.319721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589340 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.675 local terms energy: -124.172130 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -548.450818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.020919 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -157.210 Base-Backbone interact. energy: 0.970 local terms energy: -144.371060 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -49.857 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: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -609.848428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.848428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.075596 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.002 local terms energy: -172.936859 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -50.272 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -608.540898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.540898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.983601 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.001 local terms energy: -171.088331 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.623 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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -597.492751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.492751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.614533 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.280 local terms energy: -162.589185 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -595.537790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.710294 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.041 local terms energy: -161.537277 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -46.583 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -587.257651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583184 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.003 local terms energy: -162.211519 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -589.323969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.323969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.710363 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.004 local terms energy: -161.427859 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -565.525921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.525921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.788469 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.041 local terms energy: -147.692227 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -563.068602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.068602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548301 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.006 local terms energy: -132.678712 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -47.760 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -573.818140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365829 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.163 local terms energy: -150.770257 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -541.683339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.683339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.903747 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.282 local terms energy: -127.756451 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -46.203 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -606.741237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.802625 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.001 local terms energy: -164.199155 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -609.136538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.136538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.238433 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.001 local terms energy: -165.187310 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -595.658095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.658095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.801793 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.006 local terms energy: -162.381383 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -581.717499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.717499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.885968 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.006 local terms energy: -152.215489 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.957 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: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -584.621291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.621291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368195 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.293 local terms energy: -159.844077 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -583.933665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481418 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.006 local terms energy: -152.576367 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -577.019120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.019120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.424650 (E_RNA) where: Base-Base interactions energy: -426.024 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.001 local terms energy: -151.399635 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -555.940137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.940137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.305442 (E_RNA) where: Base-Base interactions energy: -412.782 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.324 local terms energy: -144.700296 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -558.334720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.945235 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.000 local terms energy: -149.989449 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.110 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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -559.767269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.767269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.042260 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.295 local terms energy: -143.824227 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.953 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: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -609.844806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.844806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.960215 (E_RNA) where: Base-Base interactions energy: -449.569 where: short stacking energy: -174.000 Base-Backbone interact. energy: -0.001 local terms energy: -160.594367 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.115 (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: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -603.921450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.921450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.085812 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.002 local terms energy: -159.199484 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -604.405754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.405754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.796411 (E_RNA) where: Base-Base interactions energy: -444.535 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.003 local terms energy: -160.259007 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.654 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -590.580547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735988 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.001 local terms energy: -156.236074 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -589.137039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508654 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.001 local terms energy: -153.603793 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -575.443697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.588950 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.020 local terms energy: -149.504729 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.116 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: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -570.433768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597261 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.002 local terms energy: -147.214574 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -554.568476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.568476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038028 (E_RNA) where: Base-Base interactions energy: -408.440 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.033 local terms energy: -146.564764 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -547.142485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.432220 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.005 local terms energy: -135.133727 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -45.745 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: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -540.964407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391622 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.003 local terms energy: -133.283812 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -607.512139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.512139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.703952 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.290 local terms energy: -167.502807 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.189 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -609.849847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.849847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.971817 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.001 local terms energy: -169.607848 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -593.765555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.765555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908226 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.002 local terms energy: -157.734882 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -596.152912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.406057 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.211 local terms energy: -162.344585 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -575.473918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.653384 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.003 local terms energy: -152.755131 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -588.112860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.112860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.282575 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -166.115 Base-Backbone interact. energy: 1.030 local terms energy: -156.313625 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.442 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: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -571.895517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.895517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.231473 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.001 local terms energy: -148.372302 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -558.391690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.391690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.911864 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -163.436 Base-Backbone interact. energy: 1.300 local terms energy: -147.314803 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -566.193578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.193578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.456946 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.005 local terms energy: -136.680156 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -539.846337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.846337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.195848 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.597 local terms energy: -132.025695 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -611.772379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.772379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104129 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.048 local terms energy: -170.042850 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -602.061458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.061458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.211222 (E_RNA) where: Base-Base interactions energy: -439.512 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.003 local terms energy: -162.695838 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -611.840932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.840932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271785 (E_RNA) where: Base-Base interactions energy: -445.727 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.239 local terms energy: -166.305593 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -590.235293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.235293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309102 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.007 local terms energy: -157.996549 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -582.938027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076190 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.041 local terms energy: -153.761126 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.711 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: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -565.456669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827297 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.001 local terms energy: -146.217230 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -596.581568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885243 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.001 local terms energy: -161.222242 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -554.464882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.464882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.133429 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.046 local terms energy: -133.819124 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -548.738559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.738559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649028 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.009 local terms energy: -141.161129 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -530.337792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.337792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479541 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -153.280 Base-Backbone interact. energy: 1.284 local terms energy: -123.545576 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -608.381814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.381814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.516705 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -175.434 Base-Backbone interact. energy: -0.013 local terms energy: -165.243651 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -51.100 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: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -601.545018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.545018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578677 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.002 local terms energy: -158.599851 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -599.215223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.215223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358137 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.015 local terms energy: -154.749101 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -587.072801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294611 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.166 local terms energy: -157.578846 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.127 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -574.586563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760737 (E_RNA) where: Base-Base interactions energy: -420.040 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.023 local terms energy: -154.881387 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -579.480373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.480373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.715901 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.006 local terms energy: -147.064553 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -51.442 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -574.171494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.171494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.324060 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.001 local terms energy: -147.079233 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -561.185878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.640024 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.160 local terms energy: -143.899402 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -550.640727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.126604 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -155.198 Base-Backbone interact. energy: 0.863 local terms energy: -145.800522 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -544.510022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.510022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.219012 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.035 local terms energy: -137.872054 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -604.364364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495600 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.123 local terms energy: -164.395529 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.173 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -600.576059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660841 (E_RNA) where: Base-Base interactions energy: -443.013 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.001 local terms energy: -157.646067 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -50.156 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -593.756491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.102800 (E_RNA) where: Base-Base interactions energy: -438.275 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.002 local terms energy: -158.709544 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -598.474176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.474176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.504852 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.002 local terms energy: -158.085491 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.647 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: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -580.486943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.582491 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.001 local terms energy: -156.964104 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -592.363086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.363086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630474 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.041 local terms energy: -154.898974 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -566.683808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820236 (E_RNA) where: Base-Base interactions energy: -410.164 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.023 local terms energy: -156.633112 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -556.554156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002540 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.013 local terms energy: -151.612723 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.100 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: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -563.678122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.275360 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.163 local terms energy: -145.514185 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -535.468722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.468722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.862041 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.003 local terms energy: -136.947905 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -47.591 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -606.109921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.109921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.467175 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.197 local terms energy: -165.963002 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.762 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -594.160845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.160845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299615 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.126 local terms energy: -154.544081 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -49.930 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -604.542654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.542654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.810178 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.000 local terms energy: -164.628460 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -578.443278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.443278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979650 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.001 local terms energy: -152.161901 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -587.709672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.709672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083293 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.001 local terms energy: -158.395973 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -571.530322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.530322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766475 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.014 local terms energy: -148.716684 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.269 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -553.161051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.493732 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.005 local terms energy: -137.411746 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.252 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -566.486128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.486128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.179809 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.001 local terms energy: -145.936248 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.015 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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -551.675276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.751819 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.048 local terms energy: -140.063776 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -551.839307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.839307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.996539 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.002 local terms energy: -147.273515 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -610.313509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.313509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.602366 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.001 local terms energy: -174.325149 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -607.499378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.499378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.806828 (E_RNA) where: Base-Base interactions energy: -449.890 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.010 local terms energy: -157.906881 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -590.804848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.804848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407621 (E_RNA) where: Base-Base interactions energy: -433.710 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.123 local terms energy: -157.573896 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.809 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: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -589.196717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.305352 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.004 local terms energy: -152.017107 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -586.377714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815994 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.000 local terms energy: -157.290391 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -558.962035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.962035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.370379 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -156.090 Base-Backbone interact. energy: 0.228 local terms energy: -151.329582 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -570.790500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.790500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.949494 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.027 local terms energy: -147.778323 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -563.755097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.755097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106388 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.001 local terms energy: -142.569154 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -560.382293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.382293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787579 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.001 local terms energy: -148.700469 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -547.965273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.965273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617811 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.001 local terms energy: -147.785622 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.614 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: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -607.348096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.348096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847694 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.006 local terms energy: -167.494951 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -52.502 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -601.405334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.754586 (E_RNA) where: Base-Base interactions energy: -441.150 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.047 local terms energy: -160.557225 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -591.198655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535923 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.003 local terms energy: -154.951062 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.518 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: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -587.946541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.311108 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.176 local terms energy: -161.615842 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -591.803962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018972 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.001 local terms energy: -156.270186 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.318 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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -569.143174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.143174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.345802 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.068 local terms energy: -151.707450 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -576.027976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.027976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457809 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.244 local terms energy: -155.197770 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -557.948988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.948988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258295 (E_RNA) where: Base-Base interactions energy: -409.775 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.004 local terms energy: -148.478638 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -556.632508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.632508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.925151 (E_RNA) where: Base-Base interactions energy: -418.505 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.336 local terms energy: -138.084708 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -550.574820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.574820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981185 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.157 local terms energy: -140.990699 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -606.998416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.998416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.356523 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.002 local terms energy: -169.658694 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -50.867 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: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -604.699412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.699412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.898938 (E_RNA) where: Base-Base interactions energy: -446.930 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.042 local terms energy: -157.926924 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -51.282 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -593.862880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.862880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089719 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.001 local terms energy: -158.062549 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.742 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: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -593.161187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.161187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484211 (E_RNA) where: Base-Base interactions energy: -436.316 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.001 local terms energy: -157.167774 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -52.387 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -580.664860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.664860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.087115 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.004 local terms energy: -160.248619 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -579.749300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.749300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.958735 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.045 local terms energy: -152.862607 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.023 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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -565.729772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.729772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.131001 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -155.966 Base-Backbone interact. energy: 0.053 local terms energy: -150.344162 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -564.856383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588863 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.007 local terms energy: -145.540009 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -546.876164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.876164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.439764 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.006 local terms energy: -145.612886 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -552.558005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.121480 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.002 local terms energy: -136.038209 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.090 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -607.429581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.429581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.546586 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.005 local terms energy: -167.739255 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -605.665543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.821729 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.000 local terms energy: -166.724103 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -595.916291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.916291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188310 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.001 local terms energy: -166.670341 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -53.216 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -585.000404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203218 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.156 local terms energy: -156.353949 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -51.856 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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -581.966529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.966529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250729 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.001 local terms energy: -152.154441 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -574.088639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.088639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470997 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.001 local terms energy: -149.906378 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -573.505207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.505207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683764 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.001 local terms energy: -149.734137 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -562.085043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.348759 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.006 local terms energy: -148.584366 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -555.911587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.028759 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -153.441 Base-Backbone interact. energy: 0.689 local terms energy: -145.418012 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -47.906 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -545.508002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.508002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.321634 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.286 local terms energy: -128.519186 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -606.865898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.865898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.172432 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.005 local terms energy: -167.891038 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -601.904381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.904381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070344 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.003 local terms energy: -159.225255 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -598.349237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.349237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525313 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.043 local terms energy: -159.746338 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -592.132859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.132859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308693 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.003 local terms energy: -163.349632 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -572.205640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.205640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.442414 (E_RNA) where: Base-Base interactions energy: -415.385 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.001 local terms energy: -159.363495 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -577.922289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.922289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155473 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.042 local terms energy: -155.530741 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.985 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: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -585.777131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.798970 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.239 local terms energy: -149.657940 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -563.705911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.705911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980857 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.001 local terms energy: -144.777798 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -552.723152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.723152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081994 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -158.489 Base-Backbone interact. energy: 0.192 local terms energy: -142.504026 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -560.526187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.526187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.183797 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.290 local terms energy: -145.740414 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -606.320980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.320980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.568258 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.413 local terms energy: -168.503321 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.984 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -603.851712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.978763 (E_RNA) where: Base-Base interactions energy: -441.923 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.002 local terms energy: -162.053700 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -52.177 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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -595.686164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.899114 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.293 local terms energy: -160.265628 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -589.104535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.531741 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.000 local terms energy: -162.104999 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -577.031585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.031585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.334300 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.009 local terms energy: -152.882865 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.303 (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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -564.002787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.002787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.320210 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.329 local terms energy: -151.506494 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -570.608084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.608084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.988103 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.001 local terms energy: -144.145360 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -46.376 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: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -557.258809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.488746 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.004 local terms energy: -138.673679 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.005 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: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -558.631134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.631134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.042178 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.002 local terms energy: -143.001577 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -546.409743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.063801 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.002 local terms energy: -155.205240 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -45.588 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -608.852418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.852418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.199393 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.002 local terms energy: -169.702997 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -51.173 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -601.060407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.060407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.449439 (E_RNA) where: Base-Base interactions energy: -446.887 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.002 local terms energy: -154.560625 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.418 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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -596.385552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.842742 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.002 local terms energy: -162.869918 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -51.714 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -585.475451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933969 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.004 local terms energy: -166.145864 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.572 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: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -579.692448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.692448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732176 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.002 local terms energy: -149.177710 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -49.580 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -574.934612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.934612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210517 (E_RNA) where: Base-Base interactions energy: -428.661 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.044 local terms energy: -146.505956 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -564.987632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.208383 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.002 local terms energy: -138.151030 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -547.206168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.206168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497550 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.001 local terms energy: -140.650288 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -548.186953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.807204 (E_RNA) where: Base-Base interactions energy: -404.486 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.045 local terms energy: -144.275781 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -560.309404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519054 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.001 local terms energy: -142.515670 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.900 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -604.513614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.513614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.736995 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.002 local terms energy: -164.477156 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -597.580349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.580349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822224 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.001 local terms energy: -168.875974 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -594.301005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.301005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.462399 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.092 local terms energy: -151.255265 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -582.019001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.019001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211927 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.002 local terms energy: -152.493831 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -577.219398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541715 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.008 local terms energy: -149.227623 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -566.549106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.549106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.985179 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.002 local terms energy: -150.481246 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -558.612700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457305 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.002 local terms energy: -142.454416 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -566.288318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418820 (E_RNA) where: Base-Base interactions energy: -430.389 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.006 local terms energy: -136.023399 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -553.039000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.039000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975515 (E_RNA) where: Base-Base interactions energy: -412.136 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.001 local terms energy: -142.298794 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -547.033266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.033266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.346063 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.102 local terms energy: -146.880711 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -600.986588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.986588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.332011 (E_RNA) where: Base-Base interactions energy: -444.204 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.238 local terms energy: -156.889167 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -47.765 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -600.596435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.948823 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.000 local terms energy: -165.788525 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -605.766596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175962 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.002 local terms energy: -171.114487 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -584.624889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.624889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.324367 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.000 local terms energy: -151.808689 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -573.982718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.134650 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.006 local terms energy: -141.742339 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -562.891703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273944 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.012 local terms energy: -139.541721 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -547.643664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.643664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.228482 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.269 local terms energy: -138.150157 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -564.462964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.747129 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.004 local terms energy: -149.371215 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -560.870282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.870282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.095624 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.006 local terms energy: -143.463087 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -48.573 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -536.321884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.321884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.850889 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.002 local terms energy: -139.981461 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -606.405479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.405479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.546803 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.000 local terms energy: -159.257607 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -597.792691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.792691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065201 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.000 local terms energy: -161.556584 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.151 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -599.259920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.259920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711720 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.002 local terms energy: -166.260216 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -582.409541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.729818 (E_RNA) where: Base-Base interactions energy: -422.653 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.005 local terms energy: -160.071872 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.544 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -571.452005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.452005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.759313 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.176 local terms energy: -153.692855 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.938 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -570.956732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903207 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.004 local terms energy: -151.708823 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -565.024284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.315913 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.002 local terms energy: -144.857991 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -48.903 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: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -540.895524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.895524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.249381 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.186 local terms energy: -135.352168 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -548.142847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.142847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.560005 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.002 local terms energy: -141.212581 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -545.726381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.726381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.064405 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.010 local terms energy: -141.505490 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -47.876 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: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -603.554376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.554376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960091 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.001 local terms energy: -162.990290 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -596.417886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.417886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595724 (E_RNA) where: Base-Base interactions energy: -445.555 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.000 local terms energy: -151.295191 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -594.264589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.505279 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.042 local terms energy: -161.599840 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -581.851699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.851699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.029531 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.001 local terms energy: -152.504862 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -575.734184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.734184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.908605 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.001 local terms energy: -166.452189 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.154 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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -582.507824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556828 (E_RNA) where: Base-Base interactions energy: -438.967 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.002 local terms energy: -150.303825 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -562.480449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.480449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574961 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.007 local terms energy: -150.012783 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -544.147443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555192 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.290 local terms energy: -134.704712 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -551.911585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.170587 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.149 local terms energy: -146.312591 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -542.398320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.519717 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.001 local terms energy: -129.218372 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -46.466 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -600.170375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.170375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.517021 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.002 local terms energy: -163.391768 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -51.648 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -599.883111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.883111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302044 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.009 local terms energy: -163.519088 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.410 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -593.915604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248133 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.000 local terms energy: -155.643843 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -598.879927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.879927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018364 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.003 local terms energy: -162.433325 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -579.708701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038296 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -166.763 Base-Backbone interact. energy: 0.095 local terms energy: -145.830980 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.330 (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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -580.871787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.871787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416167 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.003 local terms energy: -156.083161 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -52.121 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: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -566.117003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.117003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.695944 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.009 local terms energy: -149.924705 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -562.560034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.560034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.799331 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.018 local terms energy: -140.224232 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -551.768251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.937807 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.006 local terms energy: -126.484959 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -7.354 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -46.614 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: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -544.195309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.195309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.669420 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.005 local terms energy: -130.549478 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -599.750624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.750624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.829125 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.003 local terms energy: -156.207676 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.619 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: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -598.137931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381122 (E_RNA) where: Base-Base interactions energy: -440.250 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.001 local terms energy: -158.130634 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -592.644886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.699351 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.006 local terms energy: -158.422941 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -48.858 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -584.997805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.997805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555533 (E_RNA) where: Base-Base interactions energy: -434.976 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.000 local terms energy: -153.746592 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -578.528745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.528745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594037 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.158 local terms energy: -144.347695 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -570.152154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.152154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.612509 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.002 local terms energy: -146.026277 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -565.085850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605498 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.161 local terms energy: -149.990607 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -48.186 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: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -558.277522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480264 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -160.563 Base-Backbone interact. energy: 0.817 local terms energy: -135.507160 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -533.936807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.936807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.190180 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.010 local terms energy: -133.792189 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -539.412660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.412660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.325498 (E_RNA) where: Base-Base interactions energy: -393.801 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.004 local terms energy: -146.520434 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -607.598513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.598513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.707693 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.046 local terms energy: -164.287943 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -606.653983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.857903 (E_RNA) where: Base-Base interactions energy: -449.881 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.043 local terms energy: -156.934513 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -595.462383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705304 (E_RNA) where: Base-Base interactions energy: -436.938 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.003 local terms energy: -159.291760 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -592.470843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.891264 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -164.945 Base-Backbone interact. energy: 1.851 local terms energy: -160.296098 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -578.282075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.515948 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.001 local terms energy: -148.697582 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -49.610 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: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -574.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.324248 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.001 local terms energy: -146.151133 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -559.434229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802033 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.013 local terms energy: -146.121191 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -565.627785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.627785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047317 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.003 local terms energy: -138.375031 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -559.057170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.057170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301882 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -159.222 Base-Backbone interact. energy: 0.288 local terms energy: -143.965636 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -531.558055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.245335 (E_RNA) where: Base-Base interactions energy: -390.205 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.009 local terms energy: -142.031348 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -608.134578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.134578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400854 (E_RNA) where: Base-Base interactions energy: -439.508 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.006 local terms energy: -168.886021 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -599.511672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.511672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738426 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.001 local terms energy: -164.096465 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -587.757610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.757610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009967 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.002 local terms energy: -152.243090 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -583.604256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.604256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.820600 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.003 local terms energy: -147.316471 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -579.031409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.031409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268440 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.003 local terms energy: -142.601884 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -49.612 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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -577.021933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358679 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.045 local terms energy: -151.300830 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -568.299106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529205 (E_RNA) where: Base-Base interactions energy: -417.160 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.002 local terms energy: -151.366436 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -566.315874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.734447 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.173 local terms energy: -153.127074 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -552.469599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.469599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836572 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.359 local terms energy: -147.630749 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -48.019 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -527.512773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.512773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.645410 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.054 local terms energy: -124.700890 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -45.739 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -611.673000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.673000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.793469 (E_RNA) where: Base-Base interactions energy: -447.271 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.013 local terms energy: -164.509288 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.449 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -612.501812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.501812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.602400 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -174.739 Base-Backbone interact. energy: -0.001 local terms energy: -167.197284 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -51.121 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -594.621173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.621173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.749981 (E_RNA) where: Base-Base interactions energy: -444.914 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.003 local terms energy: -149.833308 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -608.529324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.529324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.850047 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -173.520 Base-Backbone interact. energy: -0.001 local terms energy: -167.018118 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -582.437994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680399 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.002 local terms energy: -155.175523 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -571.301383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.301383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352889 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.002 local terms energy: -147.872826 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -562.624669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.181160 (E_RNA) where: Base-Base interactions energy: -412.208 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.043 local terms energy: -152.026545 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -566.145173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.145173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579751 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.017 local terms energy: -151.663136 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -541.629905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.629905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427380 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.007 local terms energy: -131.421834 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -549.388618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.388618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674890 (E_RNA) where: Base-Base interactions energy: -407.241 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.012 local terms energy: -142.431807 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.286 (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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -609.340285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.340285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.677072 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.002 local terms energy: -171.420735 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -598.149168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.149168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201654 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.001 local terms energy: -160.224838 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -598.244424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784660 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.035 local terms energy: -164.128093 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -584.217368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.217368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478635 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.001 local terms energy: -154.325535 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.406 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -582.255646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.255646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579757 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.001 local terms energy: -153.350876 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -575.243007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505091 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.696 local terms energy: -153.580277 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -572.720183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305718 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.023 local terms energy: -153.445447 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -560.106192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312637 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.125 local terms energy: -138.917774 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -556.004933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.004933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.627218 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.003 local terms energy: -152.474232 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -542.074518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.074518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874149 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.014 local terms energy: -137.107352 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -610.552191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.552191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.744700 (E_RNA) where: Base-Base interactions energy: -444.360 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.364 local terms energy: -166.021282 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.040 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: 482 Temperature: 0.950000 Total energy: -607.639096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.639096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.801841 (E_RNA) where: Base-Base interactions energy: -449.812 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.123 local terms energy: -157.867187 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.863 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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -591.270675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.270675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771516 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.133 local terms energy: -165.015306 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -49.439 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: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -587.877156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.877156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.985822 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.001 local terms energy: -161.868473 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -591.679172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.679172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980874 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -160.157224 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -566.874614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.874614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.022022 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.001 local terms energy: -133.146177 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -576.412909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.412909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.905552 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.317 local terms energy: -165.371579 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -51.312 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: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -560.247483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.247483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.599794 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.004 local terms energy: -150.662502 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -550.477396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.477396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002327 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.127 local terms energy: -146.187783 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -536.547307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.547307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.844231 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.008 local terms energy: -131.353030 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -609.334239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.676810 (E_RNA) where: Base-Base interactions energy: -444.077 where: short stacking energy: -169.463 Base-Backbone interact. energy: 0.023 local terms energy: -165.623134 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -597.646348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862535 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.000 local terms energy: -166.790866 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -595.526541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783036 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.000 local terms energy: -158.831957 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -589.725903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910444 (E_RNA) where: Base-Base interactions energy: -431.714 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.000 local terms energy: -158.195855 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -51.319 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: 483 Temperature: 1.100000 Total energy: -595.366877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.366877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788781 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.123 local terms energy: -161.025776 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.930 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -572.430179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.430179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919169 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.002 local terms energy: -153.936146 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -557.560660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.036555 (E_RNA) where: Base-Base interactions energy: -406.445 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.217 local terms energy: -151.374649 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -559.315278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.315278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.907716 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.192 local terms energy: -135.584190 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -563.519519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.519519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983425 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.003 local terms energy: -138.718604 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -551.043272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.043272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.847720 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.576 local terms energy: -139.894473 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -609.968478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.968478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.263009 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.216 local terms energy: -164.516686 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -604.149921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.511770 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.000 local terms energy: -168.628150 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -595.952028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.952028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200833 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.001 local terms energy: -161.520425 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -580.032044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.463990 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.123 local terms energy: -150.263310 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -49.065 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: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -578.297010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.461142 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.009 local terms energy: -154.462561 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -51.326 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: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -586.004840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235243 (E_RNA) where: Base-Base interactions energy: -431.483 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.087 local terms energy: -154.664864 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -545.855057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.855057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.158072 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.014 local terms energy: -136.565194 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -49.518 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -546.456782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.456782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632301 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.002 local terms energy: -125.152465 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -557.000049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.000049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.158806 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.003 local terms energy: -137.232527 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -544.794913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.794913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.019383 (E_RNA) where: Base-Base interactions energy: -407.811 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.131 local terms energy: -138.076586 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -599.551626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.551626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.928615 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.001 local terms energy: -159.381558 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -598.810262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.810262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157851 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.001 local terms energy: -164.852213 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -599.299960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.299960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.558496 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.001 local terms energy: -161.864044 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.920 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: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -575.200631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.200631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345240 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.003 local terms energy: -148.781521 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -577.909585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.909585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.076125 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.005 local terms energy: -150.885360 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -570.425703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.606285 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.004 local terms energy: -151.057375 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -578.821003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265604 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.004 local terms energy: -156.132888 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -565.080734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.080734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394481 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.020 local terms energy: -146.829217 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -559.793157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.793157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964187 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.002 local terms energy: -148.141431 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -555.531223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.531223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.811140 (E_RNA) where: Base-Base interactions energy: -408.993 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.002 local terms energy: -147.028766 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -607.632651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.632651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.932941 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.001 local terms energy: -162.479552 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -602.977971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.977971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.297330 (E_RNA) where: Base-Base interactions energy: -446.187 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.001 local terms energy: -157.108969 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -591.377764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696298 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.005 local terms energy: -169.328948 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -590.256388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.397604 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.001 local terms energy: -157.704493 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -584.134479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.134479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.232790 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.034 local terms energy: -150.528742 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -51.220 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: 486 Temperature: 1.150000 Total energy: -566.377260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599375 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.028 local terms energy: -148.278570 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -584.869127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.869127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.124706 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.001 local terms energy: -156.643408 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.043 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: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -559.668691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.668691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.972396 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.003 local terms energy: -132.599599 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -48.074 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: 486 Temperature: 1.300000 Total energy: -564.975627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.975627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369357 (E_RNA) where: Base-Base interactions energy: -413.445 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.041 local terms energy: -151.882922 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -541.215648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.215648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.664621 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.002 local terms energy: -129.427089 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -604.094536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.094536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.301926 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.004 local terms energy: -164.007521 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -602.575623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.575623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827024 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.001 local terms energy: -164.017141 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -602.063408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.063408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376492 (E_RNA) where: Base-Base interactions energy: -442.056 where: short stacking energy: -178.016 Base-Backbone interact. energy: -0.001 local terms energy: -160.319981 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.668 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: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -581.589972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.589972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030194 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.168 local terms energy: -148.692797 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -584.764479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797261 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.002 local terms energy: -156.972577 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.063 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -585.620075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906885 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.000 local terms energy: -154.642166 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -563.968614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.968614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488535 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.168 local terms energy: -149.617473 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -48.178 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: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -571.275410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.736246 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.302 local terms energy: -148.639308 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -566.445300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.445300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.784352 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.002 local terms energy: -140.954964 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -48.381 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: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -531.111369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.111369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.362652 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.580 local terms energy: -130.247054 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -46.801 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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -606.028313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.028313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.436636 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.010 local terms energy: -164.334343 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -602.327590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.607261 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.005 local terms energy: -165.468476 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -595.499369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.499369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.629789 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.003 local terms energy: -158.957776 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -585.722013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.722013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021722 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.001 local terms energy: -156.577518 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -593.683652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.683652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869087 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.044 local terms energy: -161.747084 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.277 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: 488 Temperature: 1.150000 Total energy: -577.411444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.411444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768564 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.002 local terms energy: -150.431743 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -575.228169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737828 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.283 local terms energy: -153.407620 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -552.166864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.166864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017715 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.105 local terms energy: -143.285280 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -545.431880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.431880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.767257 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.011 local terms energy: -142.162620 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -549.416855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833519 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.001 local terms energy: -143.335084 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -48.131 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: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -603.642129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.642129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.921437 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.005 local terms energy: -161.643652 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -606.402861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.402861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.613059 (E_RNA) where: Base-Base interactions energy: -446.809 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.001 local terms energy: -159.802127 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -596.011959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281173 (E_RNA) where: Base-Base interactions energy: -446.776 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.001 local terms energy: -149.504361 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.934 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: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -591.558699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.558699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.334310 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.003 local terms energy: -160.418398 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.300 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: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -584.610701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896150 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.001 local terms energy: -161.658006 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -583.071453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.071453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254273 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.411 local terms energy: -149.546194 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -48.274 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: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -553.189845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.422641 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.002 local terms energy: -146.377630 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.071 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: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -550.198897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.198897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.532929 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.006 local terms energy: -144.712390 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.259 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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -543.460714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.460714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.064697 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.011 local terms energy: -140.332306 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -557.559922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.559922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.949557 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.001 local terms energy: -147.154612 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -51.065 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: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -605.211088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.320158 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -176.183 Base-Backbone interact. energy: -0.001 local terms energy: -159.348272 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -610.637875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.637875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.674290 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.002 local terms energy: -166.074395 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.873 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: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -593.203809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.203809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.358342 (E_RNA) where: Base-Base interactions energy: -439.341 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.001 local terms energy: -154.687663 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -593.023937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.023937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266506 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.042 local terms energy: -153.410933 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -578.875099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398004 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.019 local terms energy: -148.497546 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.509 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -581.052065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.587627 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.002 local terms energy: -157.106995 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -558.910827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.390655 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -156.461 Base-Backbone interact. energy: 1.475 local terms energy: -144.610833 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -49.416 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -557.904370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354501 (E_RNA) where: Base-Base interactions energy: -413.468 where: short stacking energy: -156.875 Base-Backbone interact. energy: 2.462 local terms energy: -147.348364 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -547.103209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.103209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.062735 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.195 local terms energy: -154.341716 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.088 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -542.076861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.076861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268320 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.046 local terms energy: -134.732032 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -46.352 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -607.299283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390389 (E_RNA) where: Base-Base interactions energy: -443.719 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.001 local terms energy: -163.669717 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -613.798550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.798550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.219345 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.000 local terms energy: -168.619666 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -597.124376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.237532 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.157 local terms energy: -159.626464 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.684 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: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -593.490377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.490377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691627 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.004 local terms energy: -160.204710 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -577.264777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.413859 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.002 local terms energy: -154.159414 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -46.123 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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -574.946814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.258315 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.197 local terms energy: -156.754496 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -51.103 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -566.189575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.189575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605354 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.000 local terms energy: -152.773734 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -557.104863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.104863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.294713 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.003 local terms energy: -145.829653 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -553.189998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.505919 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.001 local terms energy: -135.997642 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -546.938885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.938885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316954 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.003 local terms energy: -138.246003 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -47.376 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: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -603.282787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471631 (E_RNA) where: Base-Base interactions energy: -434.038 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.002 local terms energy: -169.733319 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -601.876876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.876876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.994078 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.026 local terms energy: -159.595539 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -594.780060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993691 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.001 local terms energy: -162.307331 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -578.992028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315362 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.001 local terms energy: -143.264880 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.609 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: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -580.333827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.333827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.935792 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.003 local terms energy: -157.805062 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -570.873777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.873777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.002138 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.001 local terms energy: -144.762501 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -564.746195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.746195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956119 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.001 local terms energy: -146.926111 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -555.560118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.871289 (E_RNA) where: Base-Base interactions energy: -409.655 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.015 local terms energy: -146.201671 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -557.810450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.810450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092373 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.002 local terms energy: -138.300828 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.492 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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -556.861661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.861661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.537324 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.131 local terms energy: -145.609603 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -604.360553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.360553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798441 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.003 local terms energy: -169.053820 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -616.143611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.143611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.392060 (E_RNA) where: Base-Base interactions energy: -445.269 where: short stacking energy: -177.454 Base-Backbone interact. energy: -0.003 local terms energy: -171.119780 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -593.794206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.794206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120369 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -171.849 Base-Backbone interact. energy: 0.514 local terms energy: -155.046726 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.846 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: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -586.151085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.353965 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.051 local terms energy: -159.770522 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -51.736 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -581.117632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309516 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.001 local terms energy: -152.914504 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -578.934090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.131245 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.002 local terms energy: -152.284540 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.630 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: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -563.059331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.059331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.600779 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.001 local terms energy: -142.992461 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -560.628043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.614377 (E_RNA) where: Base-Base interactions energy: -411.466 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.002 local terms energy: -150.146660 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.270 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: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -555.486549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.486549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.761329 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.006 local terms energy: -151.695246 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -536.656816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.656816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.350456 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.181 local terms energy: -136.571112 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -48.856 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -612.709138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.709138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.933476 (E_RNA) where: Base-Base interactions energy: -447.252 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.001 local terms energy: -165.680259 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -51.694 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: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -602.892670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.892670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030877 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -175.565 Base-Backbone interact. energy: -0.003 local terms energy: -159.309139 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -590.839593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.970773 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.002 local terms energy: -154.653627 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -591.429400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.429400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.721715 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.001 local terms energy: -158.560266 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -583.142274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419505 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.001 local terms energy: -157.539995 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -566.715539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.876536 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.039 local terms energy: -141.868071 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.415 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: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -569.287085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.322387 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.714 local terms energy: -155.609872 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -561.928844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940851 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.009 local terms energy: -133.720013 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.012 (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: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -544.788439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.788439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.973791 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.008 local terms energy: -143.145788 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -47.923 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: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -538.176004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.176004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.341576 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.130 local terms energy: -138.752716 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -47.509 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -596.499048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637608 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.012 local terms energy: -159.538265 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.094 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -601.729329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.729329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.799317 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.003 local terms energy: -163.056113 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -588.345014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.345014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.524917 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.000 local terms energy: -157.804355 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.706 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: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -594.030921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134876 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.005 local terms energy: -160.423514 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -592.046175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.307895 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.002 local terms energy: -165.347167 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -576.735318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.735318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213351 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -147.076760 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -554.443541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.855469 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.013 local terms energy: -145.920863 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -48.132 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: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -571.734784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913474 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.019 local terms energy: -151.108131 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -543.038605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.038605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.629307 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.005 local terms energy: -136.623078 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -543.523380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.523380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.644397 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.003 local terms energy: -129.167382 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -46.332 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: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -608.312032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.626093 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.157 local terms energy: -168.511875 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -612.335603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.335603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.353696 (E_RNA) where: Base-Base interactions energy: -445.539 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.042 local terms energy: -167.091479 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -602.745130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.745130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.914661 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.000 local terms energy: -166.831391 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -51.755 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: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -582.832685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.234499 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.004 local terms energy: -151.703482 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -601.318041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.318041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.494633 (E_RNA) where: Base-Base interactions energy: -439.007 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.041 local terms energy: -162.446098 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.446 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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -567.400008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.400008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526733 (E_RNA) where: Base-Base interactions energy: -416.307 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.001 local terms energy: -151.218848 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -574.282938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.282938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.735835 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.658 local terms energy: -157.218575 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.885 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: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -556.579510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838656 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.293 local terms energy: -147.377519 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -551.049749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.049749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568286 (E_RNA) where: Base-Base interactions energy: -413.532 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.018 local terms energy: -138.017986 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -502.245328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.245328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.948938 (E_RNA) where: Base-Base interactions energy: -383.529 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.053 local terms energy: -119.366129 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -40.104 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) out arg RESULTS//1/ID_290-fab36f29_01 DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -610.613627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.613627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.750341 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.002 local terms energy: -166.889867 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -604.813533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.813533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.022110 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -180.651 Base-Backbone interact. energy: -0.001 local terms energy: -158.738748 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -599.596726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.596726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827907 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.000 local terms energy: -160.930820 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -581.504259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.504259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818767 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.001 local terms energy: -145.763610 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -580.244461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346558 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.003 local terms energy: -152.627642 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -569.960348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365060 (E_RNA) where: Base-Base interactions energy: -416.539 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.002 local terms energy: -153.823899 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -569.408840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.827433 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.001 local terms energy: -153.391593 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -562.616819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.616819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.713027 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.002 local terms energy: -139.291028 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -550.931146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.931146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016210 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.136 local terms energy: -129.760783 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -50.520 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: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -513.285816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.285816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.366420 (E_RNA) where: Base-Base interactions energy: -378.880 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.010 local terms energy: -135.476359 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)