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/H120-e227bd9b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H120-e227bd9b/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/H120-e227bd9b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H120-e227bd9b/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/H120-e227bd9b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H120-e227bd9b/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/H120-e227bd9b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H120-e227bd9b/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/H120-e227bd9b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H120-e227bd9b/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/H120-e227bd9b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H120-e227bd9b/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/H120-e227bd9b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H120-e227bd9b/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/H120-e227bd9b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H120-e227bd9b/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/H120-e227bd9b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H120-e227bd9b/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/H120-e227bd9b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H120-e227bd9b/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -371.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.281106 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.686 local terms energy: -117.898684 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178159 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.597 local terms energy: -93.024421 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -390.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.272677 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.639 local terms energy: -119.371708 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -415.905544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.905544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774600 (E_RNA) where: Base-Base interactions energy: -299.968 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.049 local terms energy: -130.580040 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -371.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754077 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.865 local terms energy: -118.067484 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -405.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054829 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.204 local terms energy: -131.637464 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -379.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078606 (E_RNA) where: Base-Base interactions energy: -274.153 where: short stacking energy: -99.091 Base-Backbone interact. energy: -1.236 local terms energy: -116.688851 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 12.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -406.403296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339667 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -120.232 Base-Backbone interact. energy: -1.000 local terms energy: -113.386036 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -426.530965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.530965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.460830 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.038 local terms energy: -123.977031 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -377.084465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.084465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065793 (E_RNA) where: Base-Base interactions energy: -285.079 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.331 local terms energy: -109.655917 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 17.981 (S_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: 6 Temperature: 1.150000 Total energy: -405.663580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.663580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.430148 (E_RNA) where: Base-Base interactions energy: -297.071 where: short stacking energy: -117.530 Base-Backbone interact. energy: -0.087 local terms energy: -126.272117 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 17.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -380.784942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.533032 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -108.007 Base-Backbone interact. energy: 3.966 local terms energy: -113.276115 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387528 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.880 local terms energy: -103.308634 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -448.981605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.981605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.014062 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -128.844 Base-Backbone interact. energy: -0.008 local terms energy: -125.212880 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -402.909301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.909301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.267142 (E_RNA) where: Base-Base interactions energy: -298.857 where: short stacking energy: -111.663 Base-Backbone interact. energy: -1.471 local terms energy: -117.939437 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 15.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.402158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.402158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.480976 (E_RNA) where: Base-Base interactions energy: -307.595 where: short stacking energy: -110.060 Base-Backbone interact. energy: -0.038 local terms energy: -116.847881 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 19.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -418.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.249192 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -127.989 Base-Backbone interact. energy: -1.623 local terms energy: -105.728295 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -497.446209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693477 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.659 local terms energy: -140.790228 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -377.319277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726684 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -114.523 Base-Backbone interact. energy: 0.148 local terms energy: -100.605800 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -435.396422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.396422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.264855 (E_RNA) where: Base-Base interactions energy: -323.373 where: short stacking energy: -129.822 Base-Backbone interact. energy: 0.797 local terms energy: -124.689107 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 11.868 (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: 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -396.730496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.730496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.831540 (E_RNA) where: Base-Base interactions energy: -307.414 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.491 local terms energy: -112.926773 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 24.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -424.380987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.254002 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.093 local terms energy: -114.599583 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -374.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545637 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.051 Base-Backbone interact. energy: 6.348 local terms energy: -109.180122 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -511.410817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613283 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -145.861 Base-Backbone interact. energy: 2.848 local terms energy: -143.217483 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -472.638497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588180 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.835 local terms energy: -136.711203 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -397.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226721 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.596 local terms energy: -127.040834 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -425.562343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.562343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.619588 (E_RNA) where: Base-Base interactions energy: -308.081 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.940 local terms energy: -124.598302 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 8.057 (S_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: 9 Temperature: 1.250000 Total energy: -430.266809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.266809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.261836 (E_RNA) where: Base-Base interactions energy: -313.093 where: short stacking energy: -133.126 Base-Backbone interact. energy: 2.707 local terms energy: -130.366217 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -418.410301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.410301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.947385 (E_RNA) where: Base-Base interactions energy: -317.252 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.625 local terms energy: -119.069854 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 18.537 (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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -528.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435190 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.980 local terms energy: -148.184171 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -481.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778403 (E_RNA) where: Base-Base interactions energy: -351.697 where: short stacking energy: -133.914 Base-Backbone interact. energy: -1.604 local terms energy: -136.477569 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -439.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460676 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -128.829 Base-Backbone interact. energy: 0.030 local terms energy: -136.740871 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 21.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -432.981174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.971117 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.526 local terms energy: -112.418243 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -475.121373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.121373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529255 (E_RNA) where: Base-Base interactions energy: -359.192 where: short stacking energy: -133.078 Base-Backbone interact. energy: 0.125 local terms energy: -120.849373 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -6.612 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -404.201498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.201498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.908035 (E_RNA) where: Base-Base interactions energy: -300.646 where: short stacking energy: -117.435 Base-Backbone interact. energy: -2.203 local terms energy: -122.058840 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 20.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438983 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.038 local terms energy: -104.230868 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -519.015725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.664751 (E_RNA) where: Base-Base interactions energy: -373.398 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.113 local terms energy: -148.154273 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -480.781265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.781265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220522 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -135.207 Base-Backbone interact. energy: -1.041 local terms energy: -130.956795 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -445.735025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.735025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.239297 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -124.720 Base-Backbone interact. energy: -1.278 local terms energy: -131.796477 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 16.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -429.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.230632 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -126.220 Base-Backbone interact. energy: 0.684 local terms energy: -121.499266 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 19.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -483.777976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.777976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.726528 (E_RNA) where: Base-Base interactions energy: -360.367 where: short stacking energy: -137.000 Base-Backbone interact. energy: 0.007 local terms energy: -126.366771 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -40.964 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -431.305555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.305555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.891754 (E_RNA) where: Base-Base interactions energy: -328.958 where: short stacking energy: -132.107 Base-Backbone interact. energy: 1.323 local terms energy: -121.256585 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 17.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -371.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478166 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.044 local terms energy: -122.343748 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -530.824471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.824471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.475528 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.066 local terms energy: -149.712662 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -479.004720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.004720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.326454 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.477 local terms energy: -135.848969 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -504.939113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.939113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.127019 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.042 local terms energy: -150.492608 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -479.261758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.261758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713176 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.636 local terms energy: -135.759537 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 9.451 (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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -451.302947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.302947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.607073 (E_RNA) where: Base-Base interactions energy: -323.720 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.603 local terms energy: -137.283986 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 10.304 (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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -530.584723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.584723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.135132 (E_RNA) where: Base-Base interactions energy: -392.915 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.011 local terms energy: -141.208457 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -44.595 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: 12 Temperature: 1.250000 Total energy: -411.982398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.982398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.412839 (E_RNA) where: Base-Base interactions energy: -294.936 where: short stacking energy: -117.680 Base-Backbone interact. energy: -1.238 local terms energy: -134.238765 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 18.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -410.256681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.256681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.662487 (E_RNA) where: Base-Base interactions energy: -315.293 where: short stacking energy: -118.024 Base-Backbone interact. energy: -0.375 local terms energy: -112.995093 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 18.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.077149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655706 (E_RNA) where: Base-Base interactions energy: -275.528 where: short stacking energy: -104.630 Base-Backbone interact. energy: 0.285 local terms energy: -114.412352 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -529.931667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.931667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.632828 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.138 local terms energy: -141.892095 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -472.635229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.635229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.131072 (E_RNA) where: Base-Base interactions energy: -345.832 where: short stacking energy: -123.868 Base-Backbone interact. energy: -0.420 local terms energy: -133.667819 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -509.724824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.724824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.887948 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -153.664 Base-Backbone interact. energy: 0.710 local terms energy: -144.335393 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -474.815586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.815586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776280 (E_RNA) where: Base-Base interactions energy: -353.682 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.983 local terms energy: -127.382696 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -577.452838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886580 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.027 local terms energy: -148.582185 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -442.246713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.246713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.634367 (E_RNA) where: Base-Base interactions energy: -332.159 where: short stacking energy: -133.283 Base-Backbone interact. energy: -1.104 local terms energy: -119.371122 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 10.388 (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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -437.522070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.522070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.570656 (E_RNA) where: Base-Base interactions energy: -330.596 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.215 local terms energy: -126.759289 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 20.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -398.880031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.880031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.973042 (E_RNA) where: Base-Base interactions energy: -306.249 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.681 local terms energy: -111.042360 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 19.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -383.081471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116393 (E_RNA) where: Base-Base interactions energy: -280.324 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.581 local terms energy: -109.211678 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -532.650362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.650362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077265 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -145.829 Base-Backbone interact. energy: 4.430 local terms energy: -156.139945 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 1.427 (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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.581330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.541585 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -141.366 Base-Backbone interact. energy: 0.411 local terms energy: -149.913306 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -517.822538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.822538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.601302 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -148.801 Base-Backbone interact. energy: 3.206 local terms energy: -146.027234 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -468.077942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.077942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.742603 (E_RNA) where: Base-Base interactions energy: -338.751 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.330 local terms energy: -138.925239 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -566.804138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.804138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882085 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.017 local terms energy: -143.257706 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -485.941853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.941853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856985 (E_RNA) where: Base-Base interactions energy: -364.095 where: short stacking energy: -139.895 Base-Backbone interact. energy: -1.584 local terms energy: -126.178019 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -433.975225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.975225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.958279 (E_RNA) where: Base-Base interactions energy: -328.366 where: short stacking energy: -123.619 Base-Backbone interact. energy: -1.157 local terms energy: -122.435046 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 17.983 (S_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: 14 Temperature: 1.250000 Total energy: -438.511626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.511626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.277897 (E_RNA) where: Base-Base interactions energy: -332.914 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.136 local terms energy: -115.957877 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -391.387278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.387278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.258388 (E_RNA) where: Base-Base interactions energy: -288.503 where: short stacking energy: -110.676 Base-Backbone interact. energy: -0.805 local terms energy: -109.950422 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -416.966012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.966012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.949886 (E_RNA) where: Base-Base interactions energy: -315.888 where: short stacking energy: -121.609 Base-Backbone interact. energy: 2.923 local terms energy: -119.984456 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 15.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -537.224153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.224153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025749 (E_RNA) where: Base-Base interactions energy: -396.042 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.027 local terms energy: -142.956396 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -526.362338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.362338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275496 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -146.285 Base-Backbone interact. energy: -1.014 local terms energy: -145.955807 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -528.164160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.164160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.126046 (E_RNA) where: Base-Base interactions energy: -381.378 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.289 local terms energy: -149.459703 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -576.214569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.214569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316748 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.001 local terms energy: -147.937590 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -471.523251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.523251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.220944 (E_RNA) where: Base-Base interactions energy: -337.588 where: short stacking energy: -124.759 Base-Backbone interact. energy: 0.866 local terms energy: -141.499209 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 6.698 (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: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -480.958237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.581572 (E_RNA) where: Base-Base interactions energy: -351.814 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.732 local terms energy: -131.035502 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -428.596405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.596405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.593202 (E_RNA) where: Base-Base interactions energy: -322.891 where: short stacking energy: -132.062 Base-Backbone interact. energy: -0.166 local terms energy: -127.535441 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 21.997 (S_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: 15 Temperature: 1.250000 Total energy: -442.257271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.257271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.487824 (E_RNA) where: Base-Base interactions energy: -322.573 where: short stacking energy: -120.012 Base-Backbone interact. energy: -0.716 local terms energy: -124.198676 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -414.780426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.780426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.199031 (E_RNA) where: Base-Base interactions energy: -300.425 where: short stacking energy: -107.956 Base-Backbone interact. energy: 2.098 local terms energy: -124.872709 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 8.419 (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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -456.350071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.491857 (E_RNA) where: Base-Base interactions energy: -342.765 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.160 local terms energy: -127.808803 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -534.587197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.587197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.705114 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.051 local terms energy: -150.117374 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -529.678541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.542620 (E_RNA) where: Base-Base interactions energy: -389.743 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.091 local terms energy: -144.708634 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 4.864 (S_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: 16 Temperature: 1.000000 Total energy: -581.737292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823207 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.002 local terms energy: -143.183471 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.023 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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -512.192123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.192123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.750597 (E_RNA) where: Base-Base interactions energy: -368.844 where: short stacking energy: -137.470 Base-Backbone interact. energy: -0.084 local terms energy: -145.822733 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -499.764328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.764328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847435 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.211 local terms energy: -130.967363 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -459.141395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.141395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.679666 (E_RNA) where: Base-Base interactions energy: -340.424 where: short stacking energy: -131.643 Base-Backbone interact. energy: 1.149 local terms energy: -128.404223 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 8.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -454.583917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.583917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.378866 (E_RNA) where: Base-Base interactions energy: -334.490 where: short stacking energy: -128.975 Base-Backbone interact. energy: -1.084 local terms energy: -129.551555 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -440.181438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.181438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.931599 (E_RNA) where: Base-Base interactions energy: -330.293 where: short stacking energy: -125.233 Base-Backbone interact. energy: 0.761 local terms energy: -129.399953 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 18.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -483.336864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.336864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104004 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.024 local terms energy: -133.846372 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 13.767 (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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -400.762089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.762089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.265544 (E_RNA) where: Base-Base interactions energy: -286.367 where: short stacking energy: -106.397 Base-Backbone interact. energy: 0.499 local terms energy: -121.397246 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -545.158999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.868991 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.011 local terms energy: -158.190204 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -588.673951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735464 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -155.811042 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.605 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: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -514.705328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.705328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.681753 (E_RNA) where: Base-Base interactions energy: -380.613 where: short stacking energy: -143.883 Base-Backbone interact. energy: -1.149 local terms energy: -137.919835 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -511.048794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.048794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.744552 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.708 local terms energy: -135.252131 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -506.448442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.448442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.909714 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -137.464 Base-Backbone interact. energy: -0.039 local terms energy: -141.193259 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -473.753875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.753875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.118092 (E_RNA) where: Base-Base interactions energy: -347.140 where: short stacking energy: -129.985 Base-Backbone interact. energy: -1.398 local terms energy: -129.580172 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -457.444592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.444592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.460799 (E_RNA) where: Base-Base interactions energy: -339.209 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.527 local terms energy: -128.724070 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 11.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -491.580872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.580872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284714 (E_RNA) where: Base-Base interactions energy: -358.405 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.005 local terms energy: -148.874482 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 15.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -422.203279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.203279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.250070 (E_RNA) where: Base-Base interactions energy: -324.582 where: short stacking energy: -127.495 Base-Backbone interact. energy: 0.673 local terms energy: -119.341549 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 21.047 (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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -392.722763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.722763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.093461 (E_RNA) where: Base-Base interactions energy: -297.717 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.117 local terms energy: -101.260044 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 6.371 (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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -590.735601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.735601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825330 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.125 local terms energy: -157.864162 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.090 (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: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -550.599498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.599498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.719001 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.010 local terms energy: -157.181151 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -525.127943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.127943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.415585 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.286 local terms energy: -132.173411 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -509.441655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666334 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -146.536 Base-Backbone interact. energy: 0.446 local terms energy: -136.169206 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 4.225 (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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -495.553410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.553410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.137717 (E_RNA) where: Base-Base interactions energy: -356.230 where: short stacking energy: -140.469 Base-Backbone interact. energy: 0.301 local terms energy: -143.208475 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -477.991761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.184002 (E_RNA) where: Base-Base interactions energy: -342.087 where: short stacking energy: -130.450 Base-Backbone interact. energy: -0.603 local terms energy: -141.494018 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -491.514846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.514846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.223320 (E_RNA) where: Base-Base interactions energy: -364.229 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.007 local terms energy: -139.988159 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 12.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -456.187285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.187285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.253257 (E_RNA) where: Base-Base interactions energy: -344.388 where: short stacking energy: -123.518 Base-Backbone interact. energy: -0.697 local terms energy: -116.168295 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -411.547013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.547013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.289618 (E_RNA) where: Base-Base interactions energy: -313.917 where: short stacking energy: -124.628 Base-Backbone interact. energy: -1.326 local terms energy: -116.046300 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 19.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -394.590352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.590352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.730100 (E_RNA) where: Base-Base interactions energy: -288.748 where: short stacking energy: -103.645 Base-Backbone interact. energy: -0.293 local terms energy: -109.689479 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 4.140 (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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -596.839924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889866 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.002 local terms energy: -154.286626 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -551.788742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.788742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.995248 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.031 local terms energy: -141.289375 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -517.130457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.130457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234768 (E_RNA) where: Base-Base interactions energy: -381.816 where: short stacking energy: -144.190 Base-Backbone interact. energy: 2.608 local terms energy: -140.027166 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -512.188006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.188006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.149675 (E_RNA) where: Base-Base interactions energy: -366.058 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.069 local terms energy: -149.023114 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -497.734922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.734922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.145073 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.053 local terms energy: -131.520704 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -488.495943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.495943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.238499 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.763 local terms energy: -133.059760 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 8.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -489.676765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.676765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571989 (E_RNA) where: Base-Base interactions energy: -366.292 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.001 local terms energy: -135.278048 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 11.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -459.195252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.195252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.652466 (E_RNA) where: Base-Base interactions energy: -346.818 where: short stacking energy: -130.179 Base-Backbone interact. energy: -0.763 local terms energy: -119.962806 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -412.275334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.275334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.914457 (E_RNA) where: Base-Base interactions energy: -309.254 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.931 local terms energy: -128.729170 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 26.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -398.783718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.783718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.573643 (E_RNA) where: Base-Base interactions energy: -296.621 where: short stacking energy: -106.203 Base-Backbone interact. energy: 1.078 local terms energy: -109.030342 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -603.499618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681510 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.024 local terms energy: -165.892335 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -50.155 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -544.202327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.202327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634055 (E_RNA) where: Base-Base interactions energy: -404.228 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.002 local terms energy: -140.403952 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -531.185754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.185754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378221 (E_RNA) where: Base-Base interactions energy: -392.065 where: short stacking energy: -148.622 Base-Backbone interact. energy: 1.799 local terms energy: -144.112959 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -524.600510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.600510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.947603 (E_RNA) where: Base-Base interactions energy: -380.363 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.528 local terms energy: -147.056883 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -504.333231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.333231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.486012 (E_RNA) where: Base-Base interactions energy: -365.756 where: short stacking energy: -141.237 Base-Backbone interact. energy: -1.609 local terms energy: -139.120895 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 2.153 (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: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -483.002586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.002586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.285994 (E_RNA) where: Base-Base interactions energy: -353.781 where: short stacking energy: -134.687 Base-Backbone interact. energy: -0.743 local terms energy: -135.762639 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 7.283 (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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -475.285080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.285080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.465625 (E_RNA) where: Base-Base interactions energy: -358.176 where: short stacking energy: -136.109 Base-Backbone interact. energy: -1.099 local terms energy: -121.055543 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -486.419424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.419424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.790278 (E_RNA) where: Base-Base interactions energy: -365.560 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.101 local terms energy: -130.333266 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -401.755134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.755134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.411525 (E_RNA) where: Base-Base interactions energy: -298.572 where: short stacking energy: -110.823 Base-Backbone interact. energy: 0.979 local terms energy: -109.819228 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -404.378443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.378443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.736103 (E_RNA) where: Base-Base interactions energy: -303.304 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.475 local terms energy: -120.956688 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 20.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -600.431953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896674 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.001 local terms energy: -163.701022 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -553.537422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.537422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.887617 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.007 local terms energy: -139.963123 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -533.376572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.376572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.168664 (E_RNA) where: Base-Base interactions energy: -390.100 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.382 local terms energy: -146.686687 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -527.718888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.573503 (E_RNA) where: Base-Base interactions energy: -384.576 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.474 local terms energy: -146.523643 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -510.643643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.643643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.755346 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -134.395 Base-Backbone interact. energy: -0.109 local terms energy: -139.509727 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -486.577978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.577978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.698470 (E_RNA) where: Base-Base interactions energy: -357.217 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.386 local terms energy: -133.095480 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -490.178815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.178815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.208264 (E_RNA) where: Base-Base interactions energy: -359.622 where: short stacking energy: -140.471 Base-Backbone interact. energy: -1.404 local terms energy: -137.306534 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -497.076253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.076253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.169224 (E_RNA) where: Base-Base interactions energy: -369.286 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.026 local terms energy: -138.239023 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 10.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -409.333319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.333319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.540646 (E_RNA) where: Base-Base interactions energy: -300.182 where: short stacking energy: -102.714 Base-Backbone interact. energy: 5.236 local terms energy: -119.594381 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -407.904827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.904827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.338425 (E_RNA) where: Base-Base interactions energy: -318.240 where: short stacking energy: -124.894 Base-Backbone interact. energy: -1.542 local terms energy: -110.557092 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -33.421 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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -556.048244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696959 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.074 local terms energy: -156.316842 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -593.228251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607505 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.004 local terms energy: -161.069046 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -51.200 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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -536.373794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.373794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.414401 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -146.830 Base-Backbone interact. energy: 0.115 local terms energy: -149.971877 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -526.845223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.845223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.510502 (E_RNA) where: Base-Base interactions energy: -384.752 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.932 local terms energy: -146.826075 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -524.185207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.185207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.785075 (E_RNA) where: Base-Base interactions energy: -369.259 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.023 local terms energy: -156.503874 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -482.900289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.900289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.242923 (E_RNA) where: Base-Base interactions energy: -357.559 where: short stacking energy: -135.521 Base-Backbone interact. energy: -1.077 local terms energy: -130.607486 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -489.894066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.894066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.940401 (E_RNA) where: Base-Base interactions energy: -369.414 where: short stacking energy: -137.794 Base-Backbone interact. energy: -0.035 local terms energy: -129.491188 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 9.046 (S_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: 22 Temperature: 1.250000 Total energy: -464.948968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.948968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.890873 (E_RNA) where: Base-Base interactions energy: -339.385 where: short stacking energy: -126.007 Base-Backbone interact. energy: -1.200 local terms energy: -138.305723 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 13.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -424.133672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.133672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.281705 (E_RNA) where: Base-Base interactions energy: -312.629 where: short stacking energy: -115.634 Base-Backbone interact. energy: 4.345 local terms energy: -119.997665 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -400.294862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.294862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.842786 (E_RNA) where: Base-Base interactions energy: -307.049 where: short stacking energy: -120.279 Base-Backbone interact. energy: -1.052 local terms energy: -116.741301 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 24.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -562.761806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.761806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925240 (E_RNA) where: Base-Base interactions energy: -410.159 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.038 local terms energy: -153.727950 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -38.342 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: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -540.522868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947375 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -149.166 Base-Backbone interact. energy: 0.246 local terms energy: -148.478374 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 3.425 (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: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -593.335389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.335389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.726338 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -166.392 Base-Backbone interact. energy: 0.109 local terms energy: -160.408774 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -528.352189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.352189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.958760 (E_RNA) where: Base-Base interactions energy: -391.652 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.065 local terms energy: -138.242206 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -508.100314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.100314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.937735 (E_RNA) where: Base-Base interactions energy: -368.815 where: short stacking energy: -136.481 Base-Backbone interact. energy: -0.068 local terms energy: -140.054518 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -37.508 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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -502.197399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.197399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.804713 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.001 local terms energy: -138.315176 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -470.197472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.197472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.993146 (E_RNA) where: Base-Base interactions energy: -348.045 where: short stacking energy: -115.845 Base-Backbone interact. energy: -1.142 local terms energy: -127.070053 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -406.130512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.130512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.308653 (E_RNA) where: Base-Base interactions energy: -297.776 where: short stacking energy: -119.205 Base-Backbone interact. energy: 1.116 local terms energy: -116.648283 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 7.178 (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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -438.489643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.489643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.922536 (E_RNA) where: Base-Base interactions energy: -331.393 where: short stacking energy: -128.745 Base-Backbone interact. energy: -0.463 local terms energy: -113.066401 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -402.901933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.901933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.463491 (E_RNA) where: Base-Base interactions energy: -304.870 where: short stacking energy: -119.817 Base-Backbone interact. energy: -1.154 local terms energy: -120.439265 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -35.445 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -558.366019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.366019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699416 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.165 local terms energy: -144.076374 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -544.948163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637776 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -153.016 Base-Backbone interact. energy: -1.053 local terms energy: -155.651646 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 4.690 (S_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: 24 Temperature: 1.000000 Total energy: -589.614732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.873084 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.009 local terms energy: -153.287169 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -51.336 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -528.653546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.653546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.895787 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -153.434 Base-Backbone interact. energy: -1.482 local terms energy: -141.156733 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 10.242 (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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -494.060071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.060071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.323023 (E_RNA) where: Base-Base interactions energy: -366.724 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.417 local terms energy: -135.985495 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -522.373156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.373156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.771310 (E_RNA) where: Base-Base interactions energy: -386.350 where: short stacking energy: -142.909 Base-Backbone interact. energy: 0.178 local terms energy: -139.600106 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -480.828147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.828147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.791968 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.886 local terms energy: -129.847450 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 8.964 (S_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: 24 Temperature: 1.250000 Total energy: -405.260469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.260469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.916019 (E_RNA) where: Base-Base interactions energy: -300.485 where: short stacking energy: -106.662 Base-Backbone interact. energy: 1.679 local terms energy: -118.110018 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 11.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -443.227361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.227361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.550089 (E_RNA) where: Base-Base interactions energy: -341.941 where: short stacking energy: -133.248 Base-Backbone interact. energy: -0.573 local terms energy: -112.471047 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 11.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -413.106823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.106823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.793425 (E_RNA) where: Base-Base interactions energy: -305.552 where: short stacking energy: -122.782 Base-Backbone interact. energy: -1.638 local terms energy: -130.603883 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 24.687 (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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -560.026927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.526907 (E_RNA) where: Base-Base interactions energy: -405.260 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.020 local terms energy: -155.246200 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -38.116 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -586.249584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.249584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422903 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.031 local terms energy: -155.986981 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -533.664187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.664187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.190686 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.625 local terms energy: -147.130713 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 2.526 (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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -510.656350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.656350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.197930 (E_RNA) where: Base-Base interactions energy: -383.502 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.165 local terms energy: -136.530788 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -519.849384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.849384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.629464 (E_RNA) where: Base-Base interactions energy: -370.917 where: short stacking energy: -139.578 Base-Backbone interact. energy: 0.472 local terms energy: -151.184883 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -522.187305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.187305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.306668 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -135.444 Base-Backbone interact. energy: 0.630 local terms energy: -148.478881 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -463.497756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.497756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.207019 (E_RNA) where: Base-Base interactions energy: -358.584 where: short stacking energy: -133.292 Base-Backbone interact. energy: -1.231 local terms energy: -114.788574 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 9.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -449.708162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.708162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.156907 (E_RNA) where: Base-Base interactions energy: -328.285 where: short stacking energy: -118.847 Base-Backbone interact. energy: 0.251 local terms energy: -133.123458 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -386.995721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.995721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.835798 (E_RNA) where: Base-Base interactions energy: -287.534 where: short stacking energy: -109.299 Base-Backbone interact. energy: 0.042 local terms energy: -114.343172 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 14.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -413.166055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.166055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.174745 (E_RNA) where: Base-Base interactions energy: -304.354 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.756 local terms energy: -125.065078 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 17.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -588.977184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.977184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139890 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.013 local terms energy: -155.388788 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -555.794657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.794657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346235 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.383 local terms energy: -147.770313 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.552 (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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -533.673422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.673422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091117 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.815 local terms energy: -149.399552 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -525.838023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.838023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.441556 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.709 local terms energy: -134.702131 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -520.152892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.152892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980438 (E_RNA) where: Base-Base interactions energy: -372.420 where: short stacking energy: -134.880 Base-Backbone interact. energy: 0.209 local terms energy: -149.769276 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 1.828 (S_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: 26 Temperature: 1.150000 Total energy: -519.121199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.121199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087286 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -137.408 Base-Backbone interact. energy: -1.081 local terms energy: -142.110660 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -453.340084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.340084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.867791 (E_RNA) where: Base-Base interactions energy: -333.836 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.853 local terms energy: -128.802051 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 9.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -465.402378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.402378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.320119 (E_RNA) where: Base-Base interactions energy: -340.833 where: short stacking energy: -128.130 Base-Backbone interact. energy: -0.401 local terms energy: -131.156407 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -405.398886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.398886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.497259 (E_RNA) where: Base-Base interactions energy: -307.223 where: short stacking energy: -115.902 Base-Backbone interact. energy: 3.355 local terms energy: -115.629290 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 14.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -367.140957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.140957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.770123 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.051 local terms energy: -115.493654 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 8.629 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -592.929556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014876 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.012 local terms energy: -151.717738 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -541.648056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.648056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.024140 (E_RNA) where: Base-Base interactions energy: -408.985 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.006 local terms energy: -133.033479 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -39.133 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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -527.171214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.171214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.287906 (E_RNA) where: Base-Base interactions energy: -389.511 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.390 local terms energy: -140.386685 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -520.499273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.499273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.568195 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.945 local terms energy: -135.713311 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -519.477429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.260382 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.005 local terms energy: -141.457861 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 7.783 (S_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: 27 Temperature: 1.150000 Total energy: -532.766570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.766570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761267 (E_RNA) where: Base-Base interactions energy: -387.006 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.334 local terms energy: -148.421185 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 2.995 (S_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: 27 Temperature: 1.200000 Total energy: -463.365513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.365513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.083261 (E_RNA) where: Base-Base interactions energy: -353.563 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.196 local terms energy: -115.323620 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -446.765216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.765216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.424148 (E_RNA) where: Base-Base interactions energy: -346.757 where: short stacking energy: -129.241 Base-Backbone interact. energy: 1.030 local terms energy: -109.697217 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -440.347552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.347552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.166708 (E_RNA) where: Base-Base interactions energy: -338.452 where: short stacking energy: -130.278 Base-Backbone interact. energy: 0.278 local terms energy: -122.993376 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 20.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -368.583656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.583656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.938773 (E_RNA) where: Base-Base interactions energy: -279.008 where: short stacking energy: -105.741 Base-Backbone interact. energy: 3.869 local terms energy: -107.799482 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 14.355 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -594.969629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.969629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051663 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.002 local terms energy: -160.136611 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -547.151034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476394 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.001 local terms energy: -144.857171 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -527.532701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.532701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.178118 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -143.963 Base-Backbone interact. energy: -0.085 local terms energy: -142.941403 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -35.288 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: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -552.282146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.282146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.486001 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.584 local terms energy: -149.804891 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -527.637356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.637356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868660 (E_RNA) where: Base-Base interactions energy: -393.121 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.306 local terms energy: -138.440982 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 4.231 (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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -508.133262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.133262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.003228 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.010 local terms energy: -129.771264 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -451.820359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.820359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.154095 (E_RNA) where: Base-Base interactions energy: -327.289 where: short stacking energy: -129.673 Base-Backbone interact. energy: -0.532 local terms energy: -132.333049 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -37.514 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -453.658754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.658754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.442331 (E_RNA) where: Base-Base interactions energy: -337.481 where: short stacking energy: -122.298 Base-Backbone interact. energy: -1.516 local terms energy: -120.445734 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 5.784 (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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -426.039714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.039714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.687513 (E_RNA) where: Base-Base interactions energy: -324.685 where: short stacking energy: -128.040 Base-Backbone interact. energy: -1.830 local terms energy: -119.172218 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 19.648 (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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -375.550824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.550824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.995354 (E_RNA) where: Base-Base interactions energy: -269.476 where: short stacking energy: -95.048 Base-Backbone interact. energy: -0.989 local terms energy: -109.530568 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -601.584946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.584946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.932291 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.026 local terms energy: -159.737418 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -546.205857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.755771 (E_RNA) where: Base-Base interactions energy: -394.191 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.049 local terms energy: -152.515550 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -529.143839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.633820 (E_RNA) where: Base-Base interactions energy: -389.181 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.122 local terms energy: -142.330904 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 2.490 (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: 29 Temperature: 1.050000 Total energy: -530.757136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.757136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.078971 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -148.746 Base-Backbone interact. energy: 2.434 local terms energy: -138.980866 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 1.322 (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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -549.071409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.666009 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.274 local terms energy: -145.603669 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 1.595 (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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -478.587502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.587502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.065797 (E_RNA) where: Base-Base interactions energy: -343.956 where: short stacking energy: -133.142 Base-Backbone interact. energy: -0.754 local terms energy: -139.355566 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -504.152079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.152079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.677707 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.239 local terms energy: -137.110733 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -468.064169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.064169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.431885 (E_RNA) where: Base-Base interactions energy: -342.306 where: short stacking energy: -129.483 Base-Backbone interact. energy: 0.922 local terms energy: -133.227935 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -422.686546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.686546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.356838 (E_RNA) where: Base-Base interactions energy: -309.491 where: short stacking energy: -107.191 Base-Backbone interact. energy: -0.658 local terms energy: -127.207829 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 14.670 (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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -378.060320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.060320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.402154 (E_RNA) where: Base-Base interactions energy: -279.966 where: short stacking energy: -100.685 Base-Backbone interact. energy: 0.274 local terms energy: -105.710281 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 7.342 (S_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: 30 Temperature: 0.900000 Total energy: -603.491817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.491817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769377 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.010 local terms energy: -167.879084 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -548.186881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.672910 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.042 local terms energy: -145.351921 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -41.828 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -550.366206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.366206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647887 (E_RNA) where: Base-Base interactions energy: -395.347 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.825 local terms energy: -155.475264 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -531.390880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.390880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744760 (E_RNA) where: Base-Base interactions energy: -386.542 where: short stacking energy: -143.486 Base-Backbone interact. energy: -1.312 local terms energy: -143.890778 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -38.896 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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -549.454678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.454678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917435 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.254 local terms energy: -144.604450 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -41.863 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -475.611092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.611092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.947162 (E_RNA) where: Base-Base interactions energy: -349.756 where: short stacking energy: -124.295 Base-Backbone interact. energy: 1.914 local terms energy: -133.104528 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -476.667605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.667605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.582677 (E_RNA) where: Base-Base interactions energy: -353.323 where: short stacking energy: -125.573 Base-Backbone interact. energy: -1.108 local terms energy: -127.151708 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -511.035266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.035266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479157 (E_RNA) where: Base-Base interactions energy: -374.579 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.002 local terms energy: -146.897816 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -425.876397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.876397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.683014 (E_RNA) where: Base-Base interactions energy: -313.778 where: short stacking energy: -116.360 Base-Backbone interact. energy: -0.873 local terms energy: -130.357661 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 18.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -362.802669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.802669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.954104 (E_RNA) where: Base-Base interactions energy: -279.578 where: short stacking energy: -121.041 Base-Backbone interact. energy: 3.787 local terms energy: -106.162953 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 19.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -606.876984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.876984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.183880 (E_RNA) where: Base-Base interactions energy: -443.268 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.006 local terms energy: -163.909304 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -52.032 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -555.042502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661561 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.087 local terms energy: -156.321006 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -45.160 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -543.016178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199570 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.001 local terms energy: -144.326536 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -570.532281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736718 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.266 local terms energy: -159.274399 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -46.121 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -518.200509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.200509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.714440 (E_RNA) where: Base-Base interactions energy: -369.662 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.240 local terms energy: -149.812546 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -486.339212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.339212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296965 (E_RNA) where: Base-Base interactions energy: -345.393 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.361 local terms energy: -148.542830 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 7.958 (S_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: 31 Temperature: 1.200000 Total energy: -477.830116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.619536 (E_RNA) where: Base-Base interactions energy: -361.023 where: short stacking energy: -137.794 Base-Backbone interact. energy: -0.785 local terms energy: -122.811766 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -515.283607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.283607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421051 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.411 local terms energy: -141.266149 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 11.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -443.750110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.389742 (E_RNA) where: Base-Base interactions energy: -322.861 where: short stacking energy: -125.517 Base-Backbone interact. energy: -1.492 local terms energy: -137.964953 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 17.640 (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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -364.337810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.337810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.547131 (E_RNA) where: Base-Base interactions energy: -264.979 where: short stacking energy: -92.765 Base-Backbone interact. energy: 0.633 local terms energy: -106.201745 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -607.058128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.058128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.258957 (E_RNA) where: Base-Base interactions energy: -447.330 where: short stacking energy: -175.917 Base-Backbone interact. energy: -0.003 local terms energy: -159.925789 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -547.967266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.902255 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.208 local terms energy: -150.967010 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -44.740 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -570.626731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.626731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108134 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.303 local terms energy: -148.898878 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -544.564533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.564533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107096 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.157 local terms energy: -153.737103 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -520.524297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.524297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.112147 (E_RNA) where: Base-Base interactions energy: -377.815 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.252 local terms energy: -144.045525 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -478.668238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.668238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.721416 (E_RNA) where: Base-Base interactions energy: -351.412 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.159 local terms energy: -135.151166 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -483.698586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.698586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.735258 (E_RNA) where: Base-Base interactions energy: -347.631 where: short stacking energy: -134.198 Base-Backbone interact. energy: -1.242 local terms energy: -139.862040 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -503.110448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.110448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.697775 (E_RNA) where: Base-Base interactions energy: -375.836 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.279 local terms energy: -134.583179 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 7.587 (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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -436.009872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.009872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.148576 (E_RNA) where: Base-Base interactions energy: -328.772 where: short stacking energy: -131.354 Base-Backbone interact. energy: -1.185 local terms energy: -127.362043 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 21.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -334.220398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.220398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.201653 (E_RNA) where: Base-Base interactions energy: -249.834 where: short stacking energy: -89.404 Base-Backbone interact. energy: 7.205 local terms energy: -99.572727 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -616.591615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.591615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.748385 (E_RNA) where: Base-Base interactions energy: -450.043 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.005 local terms energy: -166.701033 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -586.082401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.082401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.365130 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.381 local terms energy: -166.337215 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -45.399 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -549.564724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.564724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.402591 (E_RNA) where: Base-Base interactions energy: -400.695 where: short stacking energy: -147.850 Base-Backbone interact. energy: 0.201 local terms energy: -149.908701 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -524.688663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.688663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.196027 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -142.169 Base-Backbone interact. energy: -0.332 local terms energy: -139.873670 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -519.148777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.696653 (E_RNA) where: Base-Base interactions energy: -387.597 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.005 local terms energy: -132.145275 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -500.287015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.287015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.440777 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -141.683 Base-Backbone interact. energy: 0.426 local terms energy: -132.473138 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -39.914 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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -483.204367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.204367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.698151 (E_RNA) where: Base-Base interactions energy: -357.344 where: short stacking energy: -135.483 Base-Backbone interact. energy: -1.663 local terms energy: -131.691133 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 7.494 (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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -448.733201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.733201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.883364 (E_RNA) where: Base-Base interactions energy: -342.669 where: short stacking energy: -138.550 Base-Backbone interact. energy: 1.965 local terms energy: -127.178810 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 19.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -511.247574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.247574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.608722 (E_RNA) where: Base-Base interactions energy: -380.810 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.284 local terms energy: -140.789945 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 10.361 (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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -339.848563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.848563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.056680 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -82.319 Base-Backbone interact. energy: -0.601 local terms energy: -110.712280 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 8.208 (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: 34 Temperature: 0.900000 Total energy: -585.225247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293449 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.129 local terms energy: -151.227471 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -45.647 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -613.793783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.793783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.060532 (E_RNA) where: Base-Base interactions energy: -450.787 where: short stacking energy: -175.998 Base-Backbone interact. energy: -0.002 local terms energy: -163.272302 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -550.205994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.205994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.703198 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.491 local terms energy: -141.183330 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -43.687 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: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -537.000863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.000863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.279602 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -148.706 Base-Backbone interact. energy: 2.445 local terms energy: -146.290420 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -39.766 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: 34 Temperature: 1.100000 Total energy: -544.496631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963187 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.005 local terms energy: -149.525502 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -494.443609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.443609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.246747 (E_RNA) where: Base-Base interactions energy: -367.354 where: short stacking energy: -140.846 Base-Backbone interact. energy: -1.744 local terms energy: -128.148405 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 2.803 (S_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: 34 Temperature: 1.200000 Total energy: -448.065487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.065487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.280319 (E_RNA) where: Base-Base interactions energy: -340.051 where: short stacking energy: -137.074 Base-Backbone interact. energy: -0.595 local terms energy: -125.552879 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 17.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -477.093745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.093745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.163374 (E_RNA) where: Base-Base interactions energy: -355.982 where: short stacking energy: -136.819 Base-Backbone interact. energy: -0.412 local terms energy: -133.094389 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 11.070 (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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -519.520718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.520718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.794954 (E_RNA) where: Base-Base interactions energy: -404.074 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.004 local terms energy: -125.716956 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 10.274 (S_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: 34 Temperature: 1.350000 Total energy: -348.452814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.452814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.005664 (E_RNA) where: Base-Base interactions energy: -245.474 where: short stacking energy: -82.346 Base-Backbone interact. energy: -0.307 local terms energy: -110.223857 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 7.553 (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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -592.285078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.631538 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.032 local terms energy: -153.527973 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -602.980378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.980378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.238719 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.000 local terms energy: -158.627663 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -47.971 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: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -555.814094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077520 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -154.242 Base-Backbone interact. energy: 0.075 local terms energy: -136.883764 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -530.885939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.885939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237853 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.281 local terms energy: -140.509791 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -45.234 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -535.845993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.845993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355725 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -145.492 Base-Backbone interact. energy: -0.321 local terms energy: -140.554426 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -499.609795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.609795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.525981 (E_RNA) where: Base-Base interactions energy: -364.864 where: short stacking energy: -135.362 Base-Backbone interact. energy: -1.197 local terms energy: -137.465172 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 3.916 (S_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: 35 Temperature: 1.200000 Total energy: -470.746257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.746257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057361 (E_RNA) where: Base-Base interactions energy: -347.459 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.149 local terms energy: -141.448998 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 18.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -508.656415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.656415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.050924 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.217 local terms energy: -142.042679 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 12.395 (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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -464.959450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.741087 (E_RNA) where: Base-Base interactions energy: -338.997 where: short stacking energy: -126.860 Base-Backbone interact. energy: 5.237 local terms energy: -138.981637 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 7.782 (S_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: 35 Temperature: 1.350000 Total energy: -358.206160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.206160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.280987 (E_RNA) where: Base-Base interactions energy: -259.711 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.747 local terms energy: -103.823653 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -22.731 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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -615.791777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.791777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.929518 (E_RNA) where: Base-Base interactions energy: -446.120 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.004 local terms energy: -169.805927 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -580.015089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.015089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.264892 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.001 local terms energy: -151.271809 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -564.688773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.688773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989879 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.523 local terms energy: -140.085885 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -43.176 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: 36 Temperature: 1.050000 Total energy: -536.736738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.736738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.255362 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.056 local terms energy: -130.059774 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -43.711 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -536.348606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.348606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.836547 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -147.290 Base-Backbone interact. energy: -1.141 local terms energy: -135.223399 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -504.498463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.498463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562405 (E_RNA) where: Base-Base interactions energy: -371.300 where: short stacking energy: -141.179 Base-Backbone interact. energy: -1.827 local terms energy: -133.434693 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -523.151542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.151542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.460879 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.017 local terms energy: -139.850062 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -440.304933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.304933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.021556 (E_RNA) where: Base-Base interactions energy: -333.668 where: short stacking energy: -128.064 Base-Backbone interact. energy: -1.248 local terms energy: -127.126745 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 21.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -476.374742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.374742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.558501 (E_RNA) where: Base-Base interactions energy: -350.985 where: short stacking energy: -127.436 Base-Backbone interact. energy: -0.217 local terms energy: -129.356047 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -315.210975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.210975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.080932 (E_RNA) where: Base-Base interactions energy: -233.627 where: short stacking energy: -88.181 Base-Backbone interact. energy: 0.095 local terms energy: -97.839471 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 15.870 (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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -610.924710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.924710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070888 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.158 local terms energy: -170.654604 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -567.515908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.818543 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -162.027 Base-Backbone interact. energy: 1.672 local terms energy: -148.593234 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -43.572 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: 37 Temperature: 1.000000 Total energy: -577.496110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832138 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.005 local terms energy: -151.674770 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -541.128840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.128840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.406686 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -147.048 Base-Backbone interact. energy: 1.944 local terms energy: -140.553438 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -40.365 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: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -518.537830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.537830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.190553 (E_RNA) where: Base-Base interactions energy: -377.837 where: short stacking energy: -142.961 Base-Backbone interact. energy: 0.016 local terms energy: -141.369443 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -524.873318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.873318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.458315 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.045 local terms energy: -148.967399 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -486.831824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.831824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.876011 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -124.966 Base-Backbone interact. energy: -0.280 local terms energy: -130.256643 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 3.044 (S_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: 37 Temperature: 1.250000 Total energy: -484.836756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.942673 (E_RNA) where: Base-Base interactions energy: -347.107 where: short stacking energy: -129.864 Base-Backbone interact. energy: -0.506 local terms energy: -141.329977 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 4.106 (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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -422.899707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.899707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.176271 (E_RNA) where: Base-Base interactions energy: -320.485 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.840 local terms energy: -124.796505 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 19.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -309.074785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.074785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.884036 (E_RNA) where: Base-Base interactions energy: -216.762 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.907 local terms energy: -102.215581 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -610.203643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.203643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.417988 (E_RNA) where: Base-Base interactions energy: -445.782 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.280 local terms energy: -164.356173 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -561.232701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.232701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.840777 (E_RNA) where: Base-Base interactions energy: -411.131 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.456 local terms energy: -150.254205 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -41.152 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -550.249355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.249355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.749342 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -154.313 Base-Backbone interact. energy: -1.062 local terms energy: -144.532025 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -39.691 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -567.462646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.933913 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.017 local terms energy: -160.706903 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -45.900 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -527.581036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.581036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.589013 (E_RNA) where: Base-Base interactions energy: -388.096 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.073 local terms energy: -141.420353 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -525.177580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.177580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.063540 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -149.037 Base-Backbone interact. energy: -0.002 local terms energy: -147.328712 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 10.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -486.727598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.727598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673147 (E_RNA) where: Base-Base interactions energy: -357.408 where: short stacking energy: -131.709 Base-Backbone interact. energy: -1.392 local terms energy: -131.872648 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -476.694323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.694323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.893692 (E_RNA) where: Base-Base interactions energy: -360.989 where: short stacking energy: -135.445 Base-Backbone interact. energy: -0.833 local terms energy: -119.071296 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 4.199 (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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -429.672480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.672480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.580154 (E_RNA) where: Base-Base interactions energy: -323.506 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.722 local terms energy: -126.466181 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 19.908 (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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -308.124479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.124479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.161369 (E_RNA) where: Base-Base interactions energy: -213.478 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.274 local terms energy: -106.453968 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -615.897259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.897259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.417293 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.004 local terms energy: -174.254681 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.119 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -568.326515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.326515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733815 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.278 local terms energy: -146.412781 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -543.498098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.498098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.852291 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -144.287 Base-Backbone interact. energy: 0.986 local terms energy: -147.172258 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -570.488312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.488312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990146 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.407 local terms energy: -151.292661 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -45.834 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: 39 Temperature: 1.100000 Total energy: -517.844033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.177611 (E_RNA) where: Base-Base interactions energy: -377.215 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.143 local terms energy: -142.463616 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -526.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.593184 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.002 local terms energy: -151.816105 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 11.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -491.417438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.417438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.319996 (E_RNA) where: Base-Base interactions energy: -357.570 where: short stacking energy: -130.439 Base-Backbone interact. energy: -1.693 local terms energy: -142.057576 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 9.903 (S_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: 39 Temperature: 1.250000 Total energy: -485.364205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.364205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.086881 (E_RNA) where: Base-Base interactions energy: -357.662 where: short stacking energy: -141.967 Base-Backbone interact. energy: -1.267 local terms energy: -131.157360 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -426.058087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.058087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.141761 (E_RNA) where: Base-Base interactions energy: -326.083 where: short stacking energy: -128.586 Base-Backbone interact. energy: 1.722 local terms energy: -121.536741 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 18.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -295.288008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.288008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.744692 (E_RNA) where: Base-Base interactions energy: -201.619 where: short stacking energy: -69.592 Base-Backbone interact. energy: 0.098 local terms energy: -103.224296 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 9.457 (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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -609.609758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.609758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.673631 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.001 local terms energy: -171.057373 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -577.241148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458615 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.354 local terms energy: -149.356914 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -42.855 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -581.053230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.181713 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.009 local terms energy: -152.309398 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -557.931207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.931207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.496131 (E_RNA) where: Base-Base interactions energy: -406.351 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.055 local terms energy: -152.090505 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -42.050 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -539.085664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.085664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.853233 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.238 local terms energy: -156.037155 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 10.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -521.592190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.592190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.085774 (E_RNA) where: Base-Base interactions energy: -391.501 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.047 local terms energy: -130.538228 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -500.155277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.155277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.233621 (E_RNA) where: Base-Base interactions energy: -360.083 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.677 local terms energy: -145.473026 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -481.683772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.683772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.777126 (E_RNA) where: Base-Base interactions energy: -368.634 where: short stacking energy: -135.569 Base-Backbone interact. energy: -0.754 local terms energy: -116.388890 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -313.808779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.808779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.252128 (E_RNA) where: Base-Base interactions energy: -231.046 where: short stacking energy: -84.451 Base-Backbone interact. energy: -0.881 local terms energy: -101.325235 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 19.443 (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: 40 Temperature: 1.350000 Total energy: -371.980687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.980687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.676921 (E_RNA) where: Base-Base interactions energy: -284.958 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.181 local terms energy: -103.537484 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 16.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -608.789555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930931 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.041 local terms energy: -170.024544 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -52.088 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -572.778475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.778475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071539 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.120 local terms energy: -155.477971 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -44.842 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -576.042780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606486 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.027 local terms energy: -163.999252 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -44.923 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -550.480849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.468278 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.011 local terms energy: -154.479553 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -542.372269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.372269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.790853 (E_RNA) where: Base-Base interactions energy: -397.489 where: short stacking energy: -148.176 Base-Backbone interact. energy: -0.683 local terms energy: -144.618883 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -42.288 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: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -514.515615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.515615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.247037 (E_RNA) where: Base-Base interactions energy: -381.083 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.245 local terms energy: -137.919196 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -42.075 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -502.233245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.017187 (E_RNA) where: Base-Base interactions energy: -368.077 where: short stacking energy: -136.352 Base-Backbone interact. energy: 0.350 local terms energy: -136.289950 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -471.614792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.614792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.617899 (E_RNA) where: Base-Base interactions energy: -337.636 where: short stacking energy: -120.885 Base-Backbone interact. energy: -1.272 local terms energy: -136.710662 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -290.165129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.165129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.204066 (E_RNA) where: Base-Base interactions energy: -222.908 where: short stacking energy: -84.015 Base-Backbone interact. energy: 1.023 local terms energy: -86.318375 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 18.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -375.628605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.628605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.886656 (E_RNA) where: Base-Base interactions energy: -280.277 where: short stacking energy: -113.631 Base-Backbone interact. energy: -0.444 local terms energy: -110.165523 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 15.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -610.822369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.822369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.924360 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.000 local terms energy: -166.024249 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -567.493721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.745399 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.358 local terms energy: -154.337783 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -572.843478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.843478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.152914 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.035 local terms energy: -152.261582 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -543.579920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.579920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.948337 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.002 local terms energy: -151.104118 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -541.965076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.158953 (E_RNA) where: Base-Base interactions energy: -399.976 where: short stacking energy: -147.249 Base-Backbone interact. energy: 1.484 local terms energy: -143.667062 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -519.085950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.085950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.266495 (E_RNA) where: Base-Base interactions energy: -383.339 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.094 local terms energy: -139.833425 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -496.106217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.106217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.303177 (E_RNA) where: Base-Base interactions energy: -363.177 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.249 local terms energy: -136.877720 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -487.842863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.842863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.139010 (E_RNA) where: Base-Base interactions energy: -352.253 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.611 local terms energy: -139.275462 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 4.296 (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: 42 Temperature: 1.300000 Total energy: -395.767172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.767172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.277953 (E_RNA) where: Base-Base interactions energy: -297.941 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.428 local terms energy: -112.250344 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 14.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -290.405877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.405877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.437150 (E_RNA) where: Base-Base interactions energy: -201.626 where: short stacking energy: -75.339 Base-Backbone interact. energy: 3.749 local terms energy: -107.560417 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 15.031 (S_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: 43 Temperature: 0.900000 Total energy: -618.873689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.873689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.337235 (E_RNA) where: Base-Base interactions energy: -445.157 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.002 local terms energy: -174.177824 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -587.431014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592935 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.128 local terms energy: -155.980136 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.252 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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -582.358556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581495 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.013 local terms energy: -154.230885 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -556.191265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.191265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489460 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -157.361 Base-Backbone interact. energy: 0.271 local terms energy: -139.422328 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -533.404769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.118273 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.238 local terms energy: -157.991726 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 10.714 (S_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: 43 Temperature: 1.150000 Total energy: -517.520243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.520243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794276 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.022 local terms energy: -140.498417 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -42.363 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -483.614771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.614771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.177158 (E_RNA) where: Base-Base interactions energy: -361.912 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.767 local terms energy: -123.498276 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -477.397550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.397550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.589562 (E_RNA) where: Base-Base interactions energy: -347.263 where: short stacking energy: -131.110 Base-Backbone interact. energy: -2.403 local terms energy: -136.923617 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 9.192 (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: 43 Temperature: 1.300000 Total energy: -393.346627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.346627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.219489 (E_RNA) where: Base-Base interactions energy: -294.975 where: short stacking energy: -108.134 Base-Backbone interact. energy: 1.019 local terms energy: -108.263348 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 8.873 (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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -282.745001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.745001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.155591 (E_RNA) where: Base-Base interactions energy: -200.669 where: short stacking energy: -78.342 Base-Backbone interact. energy: -0.188 local terms energy: -97.298527 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 15.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -609.080184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.080184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.209751 (E_RNA) where: Base-Base interactions energy: -444.953 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.006 local terms energy: -164.251624 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -590.477016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.477016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580838 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -161.111 Base-Backbone interact. energy: -1.009 local terms energy: -162.110002 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -576.587505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631542 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.068 local terms energy: -153.697826 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -47.709 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -548.449753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.449753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786387 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -153.575 Base-Backbone interact. energy: 0.179 local terms energy: -138.085568 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -40.591 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -525.423980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.423980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.694763 (E_RNA) where: Base-Base interactions energy: -390.062 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.002 local terms energy: -143.631523 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -535.346511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.346511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.530505 (E_RNA) where: Base-Base interactions energy: -392.373 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.619 local terms energy: -144.254538 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 1.184 (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: 44 Temperature: 1.200000 Total energy: -485.269302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.269302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.192713 (E_RNA) where: Base-Base interactions energy: -367.935 where: short stacking energy: -138.369 Base-Backbone interact. energy: 1.363 local terms energy: -121.620458 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -492.768167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.768167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547477 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -135.303 Base-Backbone interact. energy: -1.133 local terms energy: -126.510509 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -426.149082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.149082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.024778 (E_RNA) where: Base-Base interactions energy: -320.179 where: short stacking energy: -121.323 Base-Backbone interact. energy: -0.118 local terms energy: -112.727459 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -277.057216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.057216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.396649 (E_RNA) where: Base-Base interactions energy: -200.142 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.481 local terms energy: -88.774282 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 12.339 (S_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: 45 Temperature: 0.900000 Total energy: -603.746115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.746115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104895 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.001 local terms energy: -161.066993 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -595.094767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.094767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376203 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.002 local terms energy: -159.748636 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -48.655 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -569.039083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.039083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267422 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -156.612 Base-Backbone interact. energy: -1.096 local terms energy: -147.382046 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.883 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -539.622911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.622911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.552513 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -143.790 Base-Backbone interact. energy: -0.134 local terms energy: -146.327078 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -41.846 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -531.260446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.260446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782023 (E_RNA) where: Base-Base interactions energy: -401.553 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.103 local terms energy: -140.126085 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -522.956116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.956116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.731065 (E_RNA) where: Base-Base interactions energy: -379.067 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.076 local terms energy: -147.649586 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -486.294529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.294529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.191186 (E_RNA) where: Base-Base interactions energy: -364.748 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.945 local terms energy: -125.498192 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -39.606 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -479.483340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.483340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.519794 (E_RNA) where: Base-Base interactions energy: -352.790 where: short stacking energy: -128.843 Base-Backbone interact. energy: -0.802 local terms energy: -129.927067 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -430.805913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.805913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.193586 (E_RNA) where: Base-Base interactions energy: -323.858 where: short stacking energy: -132.640 Base-Backbone interact. energy: 0.693 local terms energy: -124.028363 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 16.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -277.445571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.445571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.377022 (E_RNA) where: Base-Base interactions energy: -188.845 where: short stacking energy: -68.113 Base-Backbone interact. energy: 1.396 local terms energy: -112.455376 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 20.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -608.732388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.732388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764925 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -169.292552 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -596.780236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955992 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.002 local terms energy: -159.260310 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -571.627153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112593 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.312 local terms energy: -154.432711 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -550.298254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.298254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.448277 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.098 local terms energy: -138.413093 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -38.491 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: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -539.019967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.019967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.375530 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.149 local terms energy: -149.658976 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 12.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -544.199459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.503631 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.036 local terms energy: -141.335175 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -504.721096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.721096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.719026 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -138.837 Base-Backbone interact. energy: -1.275 local terms energy: -140.562691 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -482.822915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.822915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.073717 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -142.657 Base-Backbone interact. energy: 1.413 local terms energy: -127.009559 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -421.305573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.305573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.527804 (E_RNA) where: Base-Base interactions energy: -319.618 where: short stacking energy: -120.871 Base-Backbone interact. energy: -0.612 local terms energy: -118.604513 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 17.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -300.077407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.077407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.759615 (E_RNA) where: Base-Base interactions energy: -219.856 where: short stacking energy: -92.772 Base-Backbone interact. energy: -0.177 local terms energy: -87.727050 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 7.682 (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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -609.612834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.612834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.766667 (E_RNA) where: Base-Base interactions energy: -449.929 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.001 local terms energy: -159.836224 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -583.950314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.270912 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.255 local terms energy: -149.777485 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -594.963098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.963098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.077670 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.239 local terms energy: -157.496575 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -543.560587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.560587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.553238 (E_RNA) where: Base-Base interactions energy: -394.083 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.001 local terms energy: -154.468870 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 4.993 (S_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: -544.203127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.203127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768374 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -153.155 Base-Backbone interact. energy: 8.495 local terms energy: -145.485920 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -553.189529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547920 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.156 local terms energy: -147.764290 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -480.240325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.240325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.335403 (E_RNA) where: Base-Base interactions energy: -355.894 where: short stacking energy: -128.495 Base-Backbone interact. energy: -1.116 local terms energy: -131.325373 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 8.095 (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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -435.465977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.465977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.114411 (E_RNA) where: Base-Base interactions energy: -332.804 where: short stacking energy: -129.044 Base-Backbone interact. energy: -0.552 local terms energy: -118.758013 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 16.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -470.090550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.090550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.303805 (E_RNA) where: Base-Base interactions energy: -341.565 where: short stacking energy: -128.676 Base-Backbone interact. energy: -1.152 local terms energy: -138.587051 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -335.092323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.092323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.533947 (E_RNA) where: Base-Base interactions energy: -242.524 where: short stacking energy: -95.051 Base-Backbone interact. energy: -0.485 local terms energy: -109.524829 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 17.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -607.925293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.925293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118232 (E_RNA) where: Base-Base interactions energy: -444.378 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.048 local terms energy: -163.692042 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -51.079 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -570.700604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950411 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.081 local terms energy: -143.203142 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -543.796987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.395637 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.001 local terms energy: -149.611665 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -589.871489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.118250 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.218 local terms energy: -153.061474 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -565.774316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.774316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.067615 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.219 local terms energy: -153.685052 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -537.360110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.360110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.971311 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -150.432 Base-Backbone interact. energy: 2.453 local terms energy: -142.316007 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -41.542 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: 48 Temperature: 1.200000 Total energy: -497.842981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.842981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.632356 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -143.198 Base-Backbone interact. energy: 0.683 local terms energy: -124.765662 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -431.540221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.540221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.129383 (E_RNA) where: Base-Base interactions energy: -322.470 where: short stacking energy: -128.544 Base-Backbone interact. energy: 0.276 local terms energy: -127.989360 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 18.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -472.322465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.322465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.483974 (E_RNA) where: Base-Base interactions energy: -360.156 where: short stacking energy: -129.548 Base-Backbone interact. energy: -0.979 local terms energy: -119.349197 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 8.162 (S_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: 48 Temperature: 1.350000 Total energy: -366.510988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.510988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.310191 (E_RNA) where: Base-Base interactions energy: -278.852 where: short stacking energy: -93.327 Base-Backbone interact. energy: 6.120 local terms energy: -103.578267 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 9.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -604.779796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.779796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.978665 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.003 local terms energy: -167.728443 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.485 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: 49 Temperature: 0.950000 Total energy: -556.938417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.938417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281461 (E_RNA) where: Base-Base interactions energy: -410.071 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.003 local terms energy: -154.206977 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -569.360557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665326 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.100 local terms energy: -149.205869 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -46.390 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -589.434365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.756078 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.003 local terms energy: -161.635709 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -51.488 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: 49 Temperature: 1.100000 Total energy: -572.712744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.712744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.946045 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.169 local terms energy: -146.794773 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -547.822986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.620806 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -152.849 Base-Backbone interact. energy: 0.461 local terms energy: -143.746573 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -489.966266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.966266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.255965 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -132.169 Base-Backbone interact. energy: 0.171 local terms energy: -136.633215 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -472.415018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.415018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.094988 (E_RNA) where: Base-Base interactions energy: -343.247 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.495 local terms energy: -136.353143 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -434.328151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.328151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.850852 (E_RNA) where: Base-Base interactions energy: -323.764 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.599 local terms energy: -126.488121 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 16.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -345.972395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.972395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.083685 (E_RNA) where: Base-Base interactions energy: -248.367 where: short stacking energy: -94.685 Base-Backbone interact. energy: 3.272 local terms energy: -112.988859 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.060107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.060107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.153645 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.000 local terms energy: -166.260040 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -553.064460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.064460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.545699 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.298 local terms energy: -144.675489 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -601.054267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.266374 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.001 local terms energy: -159.554504 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -565.373903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424520 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.287 local terms energy: -150.776822 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -44.541 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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -565.885323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.885323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143905 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.088 local terms energy: -145.698987 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -532.939981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.939981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.990432 (E_RNA) where: Base-Base interactions energy: -386.606 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.542 local terms energy: -146.841857 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -494.340855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.340855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.783295 (E_RNA) where: Base-Base interactions energy: -371.315 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.295 local terms energy: -126.173523 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -40.919 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: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -485.486207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.486207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.016115 (E_RNA) where: Base-Base interactions energy: -365.062 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.502 local terms energy: -127.452952 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 7.530 (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: 50 Temperature: 1.300000 Total energy: -428.139385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.139385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.116041 (E_RNA) where: Base-Base interactions energy: -316.249 where: short stacking energy: -126.584 Base-Backbone interact. energy: 0.824 local terms energy: -132.690735 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 19.977 (S_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: 50 Temperature: 1.350000 Total energy: -370.103456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.103456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.363405 (E_RNA) where: Base-Base interactions energy: -258.028 where: short stacking energy: -97.822 Base-Backbone interact. energy: 0.834 local terms energy: -121.169884 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -611.405359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.405359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.596901 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.000 local terms energy: -163.998463 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.936 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -592.795159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.795159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.145331 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.001 local terms energy: -159.561498 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.310 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: 51 Temperature: 1.000000 Total energy: -558.027055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.027055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782615 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.005 local terms energy: -146.910187 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -561.400341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.643238 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.123 local terms energy: -151.390545 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -45.210 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -573.437407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.533866 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.303 local terms energy: -145.857532 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.824 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -522.225214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.225214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.786244 (E_RNA) where: Base-Base interactions energy: -383.385 where: short stacking energy: -144.577 Base-Backbone interact. energy: 0.521 local terms energy: -139.922365 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -498.670878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.670878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.446310 (E_RNA) where: Base-Base interactions energy: -371.319 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.886 local terms energy: -131.012621 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -489.550550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.550550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.656377 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -135.724 Base-Backbone interact. energy: -1.288 local terms energy: -122.021281 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.433 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -422.778821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.778821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.658552 (E_RNA) where: Base-Base interactions energy: -329.968 where: short stacking energy: -128.443 Base-Backbone interact. energy: -1.701 local terms energy: -105.989386 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 14.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -383.580839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.580839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.851668 (E_RNA) where: Base-Base interactions energy: -300.628 where: short stacking energy: -105.351 Base-Backbone interact. energy: 0.090 local terms energy: -89.853904 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -606.582144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.582144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.766580 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.000 local terms energy: -170.602812 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.702 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -594.398209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.398209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915890 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.002 local terms energy: -158.630643 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -592.093917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306808 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.006 local terms energy: -163.305815 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -564.095806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.095806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.409985 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.003 local terms energy: -141.978108 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -571.448070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.448070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783107 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.122 local terms energy: -138.877717 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -531.791952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.791952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778886 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -151.375 Base-Backbone interact. energy: 0.769 local terms energy: -137.671367 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -41.545 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -501.255542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.255542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.395604 (E_RNA) where: Base-Base interactions energy: -368.663 where: short stacking energy: -136.737 Base-Backbone interact. energy: -2.162 local terms energy: -134.570890 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -474.745234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.745234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.293140 (E_RNA) where: Base-Base interactions energy: -357.673 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.638 local terms energy: -120.981787 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -381.273288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.273288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.237301 (E_RNA) where: Base-Base interactions energy: -292.428 where: short stacking energy: -106.046 Base-Backbone interact. energy: 0.464 local terms energy: -102.273022 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 12.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -399.340158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.340158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.851689 (E_RNA) where: Base-Base interactions energy: -303.779 where: short stacking energy: -113.981 Base-Backbone interact. energy: 0.689 local terms energy: -117.941230 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 17.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -604.500162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.500162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873416 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.004 local terms energy: -164.086801 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -600.823420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.823420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.255896 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.001 local terms energy: -162.198083 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -602.538989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.916615 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.001 local terms energy: -164.010302 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -47.514 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -579.828826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.828826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199071 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.012 local terms energy: -159.576292 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -50.000 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: 53 Temperature: 1.100000 Total energy: -558.919201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.945029 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.018 local terms energy: -128.374582 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.026 (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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -502.485369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.485369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.722400 (E_RNA) where: Base-Base interactions energy: -377.233 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.923 local terms energy: -131.566734 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -504.580587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.580587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.423531 (E_RNA) where: Base-Base interactions energy: -364.093 where: short stacking energy: -131.979 Base-Backbone interact. energy: -1.507 local terms energy: -144.823526 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 5.843 (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: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -472.481210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.481210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.736080 (E_RNA) where: Base-Base interactions energy: -350.277 where: short stacking energy: -133.069 Base-Backbone interact. energy: -0.612 local terms energy: -127.846873 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -394.666243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.666243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.124363 (E_RNA) where: Base-Base interactions energy: -297.359 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.015 local terms energy: -103.750397 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -411.237101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.237101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.987229 (E_RNA) where: Base-Base interactions energy: -317.154 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.188 local terms energy: -111.645090 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 17.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -606.344574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.344574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.541795 (E_RNA) where: Base-Base interactions energy: -446.567 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.001 local terms energy: -161.241295 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -607.269060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.269060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.618893 (E_RNA) where: Base-Base interactions energy: -438.430 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.000 local terms energy: -169.188342 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -600.972160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.972160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046441 (E_RNA) where: Base-Base interactions energy: -449.409 where: short stacking energy: -174.396 Base-Backbone interact. energy: -0.001 local terms energy: -151.636726 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -591.144607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.144607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.341141 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.000 local terms energy: -153.495063 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -572.828130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.828130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287650 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.009 local terms energy: -155.020712 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -516.838332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.838332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.860911 (E_RNA) where: Base-Base interactions energy: -384.317 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.820 local terms energy: -133.723769 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 2.023 (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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -521.861205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.861205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.822109 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -149.413 Base-Backbone interact. energy: 0.817 local terms energy: -139.034843 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -482.406921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.406921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.819072 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -134.963 Base-Backbone interact. energy: -1.734 local terms energy: -121.548503 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -427.161248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.161248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.866898 (E_RNA) where: Base-Base interactions energy: -308.479 where: short stacking energy: -124.807 Base-Backbone interact. energy: 0.128 local terms energy: -134.769819 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 15.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -386.722115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.722115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.226959 (E_RNA) where: Base-Base interactions energy: -290.275 where: short stacking energy: -105.254 Base-Backbone interact. energy: -0.318 local terms energy: -103.634163 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -603.015355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.138016 (E_RNA) where: Base-Base interactions energy: -442.756 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.002 local terms energy: -160.380116 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -52.331 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: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -591.118211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188957 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.244 local terms energy: -156.224827 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -596.591866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.591866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751676 (E_RNA) where: Base-Base interactions energy: -438.236 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.000 local terms energy: -158.515483 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -581.709544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.709544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.969943 (E_RNA) where: Base-Base interactions energy: -421.700 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.002 local terms energy: -160.267994 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -573.042762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305354 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.001 local terms energy: -162.291077 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -524.658127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.658127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827251 (E_RNA) where: Base-Base interactions energy: -393.420 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.498 local terms energy: -130.909961 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -498.463683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.463683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.030776 (E_RNA) where: Base-Base interactions energy: -366.693 where: short stacking energy: -136.951 Base-Backbone interact. energy: -0.829 local terms energy: -134.509244 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -475.423712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.423712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.027761 (E_RNA) where: Base-Base interactions energy: -350.863 where: short stacking energy: -125.159 Base-Backbone interact. energy: 0.805 local terms energy: -128.969847 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 3.604 (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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -423.163580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.163580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.964625 (E_RNA) where: Base-Base interactions energy: -319.032 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.562 local terms energy: -118.920345 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 14.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -374.253043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.253043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.517551 (E_RNA) where: Base-Base interactions energy: -288.561 where: short stacking energy: -107.466 Base-Backbone interact. energy: 5.747 local terms energy: -99.703541 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -24.823 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: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -607.733346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.733346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822621 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.239 local terms energy: -168.431630 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -598.166279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.519054 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.005 local terms energy: -159.099875 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -589.112824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449128 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.001 local terms energy: -157.458028 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -48.065 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -577.493545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.493545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.605161 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.280 local terms energy: -153.488587 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.062 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -573.701126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.701126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012041 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.709 local terms energy: -141.491673 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -530.047003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.047003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.510698 (E_RNA) where: Base-Base interactions energy: -399.125 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.347 local terms energy: -131.038773 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -40.959 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: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -481.961146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.961146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.051685 (E_RNA) where: Base-Base interactions energy: -354.856 where: short stacking energy: -127.626 Base-Backbone interact. energy: -0.784 local terms energy: -131.411678 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -496.199898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.199898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.031655 (E_RNA) where: Base-Base interactions energy: -364.759 where: short stacking energy: -142.518 Base-Backbone interact. energy: -0.995 local terms energy: -136.277430 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -407.456813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.456813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.547316 (E_RNA) where: Base-Base interactions energy: -305.409 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.365 local terms energy: -124.773031 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 23.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -371.453694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.723680 (E_RNA) where: Base-Base interactions energy: -282.535 where: short stacking energy: -116.304 Base-Backbone interact. energy: 2.325 local terms energy: -101.513103 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 10.270 (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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -607.763111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.830282 (E_RNA) where: Base-Base interactions energy: -449.912 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.001 local terms energy: -157.917402 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.199 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: 57 Temperature: 0.950000 Total energy: -610.268064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.356140 (E_RNA) where: Base-Base interactions energy: -444.105 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.001 local terms energy: -166.249440 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -50.902 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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -590.754259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.754259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074357 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.042 local terms energy: -155.566040 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -585.722176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.722176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381343 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.003 local terms energy: -154.717768 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -585.704547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.953628 (E_RNA) where: Base-Base interactions energy: -426.501 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.002 local terms energy: -159.451000 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.572 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -532.560151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.560151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.205261 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.326 local terms energy: -134.532565 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -39.237 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: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -489.219592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.379774 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -135.368 Base-Backbone interact. energy: -2.458 local terms energy: -134.401174 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -497.559653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.559653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.340841 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -133.734 Base-Backbone interact. energy: 0.484 local terms energy: -137.891184 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -411.326085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.326085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.726503 (E_RNA) where: Base-Base interactions energy: -315.267 where: short stacking energy: -125.669 Base-Backbone interact. energy: -1.251 local terms energy: -112.208526 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 17.400 (S_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: 57 Temperature: 1.350000 Total energy: -396.938659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.938659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.281687 (E_RNA) where: Base-Base interactions energy: -286.175 where: short stacking energy: -102.099 Base-Backbone interact. energy: 4.419 local terms energy: -120.526614 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -601.353177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.353177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.374736 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.156 local terms energy: -161.065211 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.652 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -597.559007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.559007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074852 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.001 local terms energy: -170.678196 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -49.531 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: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -583.460392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.531632 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.214 local terms energy: -156.407074 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -595.828055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922484 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.000 local terms energy: -163.293439 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.690 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -586.643932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.643932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790592 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.240 local terms energy: -151.672631 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -521.935225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.935225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.474148 (E_RNA) where: Base-Base interactions energy: -383.585 where: short stacking energy: -148.047 Base-Backbone interact. energy: 0.443 local terms energy: -140.331719 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -36.911 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -514.418511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.418511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808597 (E_RNA) where: Base-Base interactions energy: -384.070 where: short stacking energy: -136.142 Base-Backbone interact. energy: -1.051 local terms energy: -129.687440 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -469.766261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.766261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.627088 (E_RNA) where: Base-Base interactions energy: -351.719 where: short stacking energy: -130.951 Base-Backbone interact. energy: -1.086 local terms energy: -125.821277 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 8.861 (S_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: 58 Temperature: 1.300000 Total energy: -405.182503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.182503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.584764 (E_RNA) where: Base-Base interactions energy: -303.428 where: short stacking energy: -110.381 Base-Backbone interact. energy: 0.016 local terms energy: -105.172597 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -428.859838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.859838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.375340 (E_RNA) where: Base-Base interactions energy: -308.691 where: short stacking energy: -111.338 Base-Backbone interact. energy: 0.168 local terms energy: -131.852995 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 11.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -606.761324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.761324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896719 (E_RNA) where: Base-Base interactions energy: -443.085 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.469 local terms energy: -163.342797 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -601.672206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.016896 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.240 local terms energy: -169.046907 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -589.766550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.766550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467108 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.002 local terms energy: -160.564332 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -586.655275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813254 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.001 local terms energy: -155.864680 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -591.515907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698059 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.000 local terms energy: -156.558648 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -528.018680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.018680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.447319 (E_RNA) where: Base-Base interactions energy: -390.435 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.577 local terms energy: -137.435007 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -516.074330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.074330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.783454 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -144.221 Base-Backbone interact. energy: 4.439 local terms energy: -129.788055 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -35.574 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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -462.538182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.538182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.800761 (E_RNA) where: Base-Base interactions energy: -344.104 where: short stacking energy: -124.881 Base-Backbone interact. energy: -1.389 local terms energy: -126.604576 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -420.326850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.326850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.905607 (E_RNA) where: Base-Base interactions energy: -311.465 where: short stacking energy: -116.439 Base-Backbone interact. energy: 1.400 local terms energy: -113.958417 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -430.327608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.327608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.969639 (E_RNA) where: Base-Base interactions energy: -328.070 where: short stacking energy: -113.410 Base-Backbone interact. energy: 4.544 local terms energy: -117.555245 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 10.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -610.199951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.199951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.526782 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.005 local terms energy: -168.154376 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -600.467019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.582642 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.001 local terms energy: -160.422558 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -584.266164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.545390 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.008 local terms energy: -154.977803 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -601.355825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442424 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.002 local terms energy: -165.536811 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -578.703585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.703585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144930 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.002 local terms energy: -153.537699 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.786 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -527.088927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.088927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.220677 (E_RNA) where: Base-Base interactions energy: -388.626 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.616 local terms energy: -141.979498 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -42.199 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: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -461.770562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.770562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.776684 (E_RNA) where: Base-Base interactions energy: -339.830 where: short stacking energy: -127.859 Base-Backbone interact. energy: -1.847 local terms energy: -128.099353 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 8.006 (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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -491.554175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.554175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.869932 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -131.374 Base-Backbone interact. energy: -0.843 local terms energy: -124.542653 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. 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: -447.286969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.286969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.500300 (E_RNA) where: Base-Base interactions energy: -334.108 where: short stacking energy: -132.073 Base-Backbone interact. energy: 7.738 local terms energy: -131.130512 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -407.983704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.983704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.560257 (E_RNA) where: Base-Base interactions energy: -304.723 where: short stacking energy: -104.097 Base-Backbone interact. energy: 4.623 local terms energy: -110.916524 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -603.828921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.828921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.896957 (E_RNA) where: Base-Base interactions energy: -438.720 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.002 local terms energy: -165.175665 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -608.814720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.814720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.145838 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.002 local terms energy: -169.071267 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.098 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -584.559113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.848680 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.006 local terms energy: -149.514451 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -50.085 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -592.007717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188627 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.013 local terms energy: -163.720872 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -580.621425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.621425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.678596 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.001 local terms energy: -148.036031 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -48.791 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -526.911060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.911060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.411993 (E_RNA) where: Base-Base interactions energy: -391.083 where: short stacking energy: -144.839 Base-Backbone interact. energy: 0.422 local terms energy: -138.750360 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -463.433857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.433857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.212351 (E_RNA) where: Base-Base interactions energy: -340.237 where: short stacking energy: -128.907 Base-Backbone interact. energy: -0.639 local terms energy: -131.335744 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -497.286259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.286259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.499747 (E_RNA) where: Base-Base interactions energy: -381.724 where: short stacking energy: -140.625 Base-Backbone interact. energy: 0.406 local terms energy: -118.181830 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -449.648565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.648565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.971869 (E_RNA) where: Base-Base interactions energy: -343.140 where: short stacking energy: -124.057 Base-Backbone interact. energy: -0.156 local terms energy: -118.769278 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 12.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -383.975262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.975262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.721279 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.093 local terms energy: -95.406827 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -607.354620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.354620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.559266 (E_RNA) where: Base-Base interactions energy: -448.428 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.002 local terms energy: -159.129419 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -610.412707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.683915 (E_RNA) where: Base-Base interactions energy: -446.046 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.003 local terms energy: -164.635469 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -583.960689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.960689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221869 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.165 local terms energy: -163.930876 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -593.042867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.042867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411878 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.002 local terms energy: -159.901489 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -586.923306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.184091 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.001 local terms energy: -149.682904 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.448 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: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -540.694369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.694369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.873427 (E_RNA) where: Base-Base interactions energy: -400.629 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.643 local terms energy: -143.601761 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 4.179 (S_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: 62 Temperature: 1.200000 Total energy: -497.644203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919557 (E_RNA) where: Base-Base interactions energy: -363.444 where: short stacking energy: -136.985 Base-Backbone interact. energy: 0.107 local terms energy: -135.582544 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -454.464063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.464063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.118073 (E_RNA) where: Base-Base interactions energy: -348.122 where: short stacking energy: -126.025 Base-Backbone interact. energy: -1.104 local terms energy: -114.193624 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -451.791165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.791165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.587335 (E_RNA) where: Base-Base interactions energy: -345.724 where: short stacking energy: -129.353 Base-Backbone interact. energy: -0.070 local terms energy: -120.795678 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 14.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -402.773704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.773704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.644387 (E_RNA) where: Base-Base interactions energy: -302.628 where: short stacking energy: -106.023 Base-Backbone interact. energy: 6.207 local terms energy: -111.223142 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -24.393 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -603.716642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.031579 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.006 local terms energy: -167.182158 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -608.583050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.583050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.871727 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.042 local terms energy: -166.206914 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -589.893845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.893845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.037856 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.006 local terms energy: -153.498605 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -586.357318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630882 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.005 local terms energy: -157.711465 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -586.656886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.656886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.950826 (E_RNA) where: Base-Base interactions energy: -441.183 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.012 local terms energy: -145.756045 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -543.013206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.514725 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.249 local terms energy: -139.669681 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 2.502 (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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -510.649281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.649281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.088526 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -144.391 Base-Backbone interact. energy: -1.631 local terms energy: -134.581175 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 2.439 (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: 63 Temperature: 1.250000 Total energy: -482.345225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.345225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.486087 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -133.330 Base-Backbone interact. energy: -1.430 local terms energy: -132.724179 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -444.673899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.673899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.186154 (E_RNA) where: Base-Base interactions energy: -329.513 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.306 local terms energy: -127.065030 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 10.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -409.837704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.837704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.846761 (E_RNA) where: Base-Base interactions energy: -299.391 where: short stacking energy: -110.488 Base-Backbone interact. energy: -0.645 local terms energy: -116.811060 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -608.856901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.856901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.051290 (E_RNA) where: Base-Base interactions energy: -443.898 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.574 local terms energy: -164.578407 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.900 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: 64 Temperature: 0.950000 Total energy: -597.165258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.165258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322161 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.054 local terms energy: -155.939852 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -593.481677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.779040 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.004 local terms energy: -154.719099 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -52.244 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -586.391752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673003 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.002 local terms energy: -154.145816 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -571.751910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.751910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.061792 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.001 local terms energy: -148.378544 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.213 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: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -535.324217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.324217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.834105 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.213 local terms energy: -137.988283 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -508.527582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.527582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867624 (E_RNA) where: Base-Base interactions energy: -376.086 where: short stacking energy: -138.306 Base-Backbone interact. energy: -0.744 local terms energy: -133.119181 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -471.823460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.823460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.442465 (E_RNA) where: Base-Base interactions energy: -347.636 where: short stacking energy: -124.266 Base-Backbone interact. energy: -2.532 local terms energy: -129.274478 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -416.710260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.710260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.365188 (E_RNA) where: Base-Base interactions energy: -293.782 where: short stacking energy: -114.706 Base-Backbone interact. energy: 3.485 local terms energy: -131.068276 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -460.469678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.469678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.637559 (E_RNA) where: Base-Base interactions energy: -346.530 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.293 local terms energy: -127.463711 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 13.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -612.439801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.439801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.596129 (E_RNA) where: Base-Base interactions energy: -454.507 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.001 local terms energy: -158.087985 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.854 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: 65 Temperature: 0.950000 Total energy: -600.694431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.694431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034764 (E_RNA) where: Base-Base interactions energy: -450.113 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.294 local terms energy: -150.627742 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -587.493150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.493150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830854 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.012 local terms energy: -149.958948 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -582.958648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558793 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.010 local terms energy: -155.415582 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -47.410 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -581.563631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.563631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747125 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.013 local terms energy: -153.582103 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -544.131678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.856234 (E_RNA) where: Base-Base interactions energy: -410.679 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.680 local terms energy: -135.497177 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -504.810530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.810530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.466852 (E_RNA) where: Base-Base interactions energy: -380.767 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.029 local terms energy: -124.671369 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -38.556 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -426.184469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.184469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.449886 (E_RNA) where: Base-Base interactions energy: -320.858 where: short stacking energy: -113.759 Base-Backbone interact. energy: 2.854 local terms energy: -112.446614 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -455.686484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.686484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.550437 (E_RNA) where: Base-Base interactions energy: -349.084 where: short stacking energy: -133.980 Base-Backbone interact. energy: -0.694 local terms energy: -116.210252 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 9.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -440.702223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.702223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.511295 (E_RNA) where: Base-Base interactions energy: -314.985 where: short stacking energy: -108.446 Base-Backbone interact. energy: -0.112 local terms energy: -139.414588 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 13.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -609.293317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.293317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.534576 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.001 local terms energy: -170.966949 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -604.962527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.962527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122417 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.001 local terms energy: -160.648191 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -593.243176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487791 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.002 local terms energy: -160.907765 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.619 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: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -590.932040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.932040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186039 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.001 local terms energy: -154.746390 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -580.957772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.362774 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.003 local terms energy: -149.028927 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -539.881302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.881302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.999019 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.264 local terms energy: -145.974265 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -508.236589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.236589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455118 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.496 local terms energy: -130.516949 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 2.219 (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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -471.995456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.995456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.547878 (E_RNA) where: Base-Base interactions energy: -357.581 where: short stacking energy: -134.007 Base-Backbone interact. energy: 3.092 local terms energy: -121.557834 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -445.040220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.040220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.985582 (E_RNA) where: Base-Base interactions energy: -354.066 where: short stacking energy: -131.046 Base-Backbone interact. energy: 8.569 local terms energy: -111.960741 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 11.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -435.094991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.094991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.622608 (E_RNA) where: Base-Base interactions energy: -334.578 where: short stacking energy: -127.324 Base-Backbone interact. energy: -0.916 local terms energy: -108.127822 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -607.250514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.463298 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.004 local terms energy: -166.840621 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -598.721899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.721899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891804 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.001 local terms energy: -156.821773 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -594.779520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.779520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970222 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.003 local terms energy: -165.176822 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -46.464 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: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -591.914307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.328108 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.413 local terms energy: -158.655956 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -586.350664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590955 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.047 local terms energy: -170.360411 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.550 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: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -542.225701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.225701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768493 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.164 local terms energy: -148.117145 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 2.543 (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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -519.197481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.197481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810775 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -143.182 Base-Backbone interact. energy: 0.623 local terms energy: -138.765092 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -452.584956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.584956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.592362 (E_RNA) where: Base-Base interactions energy: -343.586 where: short stacking energy: -127.313 Base-Backbone interact. energy: 0.096 local terms energy: -122.243843 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 13.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -417.414634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.414634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.719652 (E_RNA) where: Base-Base interactions energy: -299.262 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.874 local terms energy: -123.503277 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 5.305 (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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -452.280123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.280123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.639026 (E_RNA) where: Base-Base interactions energy: -325.772 where: short stacking energy: -123.075 Base-Backbone interact. energy: -1.551 local terms energy: -133.447411 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -604.633596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.684430 (E_RNA) where: Base-Base interactions energy: -446.808 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.042 local terms energy: -157.834369 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.274 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: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -605.834781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.834781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.954515 (E_RNA) where: Base-Base interactions energy: -444.640 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.001 local terms energy: -161.313729 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.721 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -599.615238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.615238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.754156 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.007 local terms energy: -158.545468 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.295 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -581.088052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.088052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523313 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.054 local terms energy: -158.388233 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -538.108691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.108691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285061 (E_RNA) where: Base-Base interactions energy: -388.397 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.261 local terms energy: -150.627017 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -577.483797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.689017 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.001 local terms energy: -148.903889 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -498.525004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.525004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.331964 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -136.115 Base-Backbone interact. energy: -1.081 local terms energy: -127.910040 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -467.205202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.205202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.715029 (E_RNA) where: Base-Base interactions energy: -358.133 where: short stacking energy: -132.665 Base-Backbone interact. energy: -0.349 local terms energy: -123.232653 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 14.510 (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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -455.404196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.404196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.262624 (E_RNA) where: Base-Base interactions energy: -350.159 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.186 local terms energy: -112.917325 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 7.858 (S_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: 68 Temperature: 1.350000 Total energy: -437.434310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.434310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.293404 (E_RNA) where: Base-Base interactions energy: -324.654 where: short stacking energy: -117.134 Base-Backbone interact. energy: 1.464 local terms energy: -120.103319 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -606.557862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.557862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721298 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.002 local terms energy: -169.687404 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -605.061798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.061798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.235183 (E_RNA) where: Base-Base interactions energy: -444.599 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.002 local terms energy: -160.770668 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -594.604930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.960524 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.000 local terms energy: -156.754081 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -578.582658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.582658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021017 (E_RNA) where: Base-Base interactions energy: -430.329 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.080 local terms energy: -149.692103 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -561.194632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.194632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.485871 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.156 local terms energy: -146.039564 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -572.635122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.635122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237066 (E_RNA) where: Base-Base interactions energy: -415.787 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.043 local terms energy: -157.406160 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -511.510072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.510072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.906243 (E_RNA) where: Base-Base interactions energy: -378.824 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.224 local terms energy: -134.857783 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -457.985769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.985769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.976635 (E_RNA) where: Base-Base interactions energy: -346.418 where: short stacking energy: -128.011 Base-Backbone interact. energy: -1.102 local terms energy: -115.456818 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. 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: -457.455648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.455648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.973957 (E_RNA) where: Base-Base interactions energy: -354.883 where: short stacking energy: -138.113 Base-Backbone interact. energy: 4.011 local terms energy: -125.102774 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 18.518 (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: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -426.523907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.523907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.586357 (E_RNA) where: Base-Base interactions energy: -325.634 where: short stacking energy: -117.918 Base-Backbone interact. energy: 8.445 local terms energy: -111.396689 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -606.389757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.389757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563309 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.001 local terms energy: -166.921335 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -596.153623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.153623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237004 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.005 local terms energy: -161.592562 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -597.885661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.083268 (E_RNA) where: Base-Base interactions energy: -442.347 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.002 local terms energy: -155.734957 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -577.678413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.678413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340002 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.002 local terms energy: -152.306241 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -557.246939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.246939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403808 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -158.258 Base-Backbone interact. energy: -1.451 local terms energy: -137.191880 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -576.224961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466983 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.001 local terms energy: -153.035507 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -50.402 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: 70 Temperature: 1.200000 Total energy: -513.163411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.163411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543356 (E_RNA) where: Base-Base interactions energy: -375.329 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.944 local terms energy: -141.270206 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 4.380 (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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -465.051425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.051425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.633330 (E_RNA) where: Base-Base interactions energy: -357.807 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.425 local terms energy: -113.401269 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -36.754 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -467.492901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.492901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.896076 (E_RNA) where: Base-Base interactions energy: -351.205 where: short stacking energy: -136.205 Base-Backbone interact. energy: -0.324 local terms energy: -127.149013 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -399.321886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.321886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.634310 (E_RNA) where: Base-Base interactions energy: -297.689 where: short stacking energy: -101.705 Base-Backbone interact. energy: 14.477 local terms energy: -120.163308 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -606.261588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.399970 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.002 local terms energy: -166.975728 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -602.369465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.369465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.727266 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.000 local terms energy: -167.166702 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.358 (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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -595.363490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.363490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.780099 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.008 local terms energy: -161.786047 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -569.433228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.433228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.524862 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -159.933 Base-Backbone interact. energy: 0.288 local terms energy: -146.685802 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -574.778154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016174 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.001 local terms energy: -150.277536 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.238 (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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -575.707204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.707204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263416 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.124 local terms energy: -152.813303 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.953 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -512.373171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.373171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.580983 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.454 local terms energy: -128.569827 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -468.036627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.036627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.018288 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -132.575 Base-Backbone interact. energy: 0.210 local terms energy: -127.499945 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 10.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -448.338890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.338890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.679260 (E_RNA) where: Base-Base interactions energy: -335.086 where: short stacking energy: -125.264 Base-Backbone interact. energy: -1.052 local terms energy: -120.541249 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 8.340 (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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -423.073741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.073741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.193373 (E_RNA) where: Base-Base interactions energy: -307.255 where: short stacking energy: -113.497 Base-Backbone interact. energy: 1.668 local terms energy: -122.606643 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -609.276174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.276174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.327653 (E_RNA) where: Base-Base interactions energy: -441.517 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.003 local terms energy: -167.807702 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -51.996 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -601.246978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.246978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372827 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.007 local terms energy: -160.198296 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -47.866 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: 72 Temperature: 1.000000 Total energy: -593.666475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.666475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289746 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.001 local terms energy: -166.381451 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -567.409950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.409950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.852170 (E_RNA) where: Base-Base interactions energy: -415.141 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.633 local terms energy: -152.078143 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -579.579844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.960346 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.002 local terms energy: -150.418289 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.687 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -574.178547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.314428 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.001 local terms energy: -145.819437 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -504.769622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.769622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.365298 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -136.307 Base-Backbone interact. energy: -0.051 local terms energy: -118.143565 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -477.814401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.814401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.554752 (E_RNA) where: Base-Base interactions energy: -358.935 where: short stacking energy: -141.800 Base-Backbone interact. energy: 2.512 local terms energy: -133.132209 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 11.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -441.079067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.079067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958765 (E_RNA) where: Base-Base interactions energy: -311.875 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.090 local terms energy: -138.993720 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -391.586036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.586036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.476772 (E_RNA) where: Base-Base interactions energy: -284.937 where: short stacking energy: -106.525 Base-Backbone interact. energy: 0.061 local terms energy: -113.600406 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -614.601831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.601831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.197100 (E_RNA) where: Base-Base interactions energy: -438.199 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.002 local terms energy: -176.996518 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -53.353 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -606.704164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.704164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753835 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.000 local terms energy: -163.610034 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -591.911475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131921 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.007 local terms energy: -163.386705 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.140 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -576.953534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.306494 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.002 local terms energy: -152.276385 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -550.760825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.760825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977512 (E_RNA) where: Base-Base interactions energy: -405.722 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.276 local terms energy: -144.978767 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -43.360 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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -575.843738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.843738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306483 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.123 local terms energy: -159.676278 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -50.915 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: 73 Temperature: 1.200000 Total energy: -521.401751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.401751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.125611 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -147.365 Base-Backbone interact. energy: 0.263 local terms energy: -138.819786 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -39.851 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: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -430.672003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.672003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.226181 (E_RNA) where: Base-Base interactions energy: -330.204 where: short stacking energy: -127.307 Base-Backbone interact. energy: -0.796 local terms energy: -109.225632 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 9.554 (S_DIST_RNA) chem. 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: -452.165846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.165846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.339124 (E_RNA) where: Base-Base interactions energy: -340.579 where: short stacking energy: -133.975 Base-Backbone interact. energy: 0.735 local terms energy: -129.307286 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 16.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -382.290121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.290121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.072730 (E_RNA) where: Base-Base interactions energy: -290.529 where: short stacking energy: -100.681 Base-Backbone interact. energy: -0.647 local terms energy: -99.795593 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -617.272584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.272584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.767268 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -176.045 Base-Backbone interact. energy: -0.003 local terms energy: -174.319651 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -612.124656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.124656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.174932 (E_RNA) where: Base-Base interactions energy: -444.335 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.002 local terms energy: -167.837270 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -594.777480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919401 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.001 local terms energy: -161.781680 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -573.825051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.825051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163268 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.001 local terms energy: -150.649589 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -579.373143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.373143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.691617 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.001 local terms energy: -154.848842 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -51.152 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: 74 Temperature: 1.150000 Total energy: -541.673959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.673959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.977548 (E_RNA) where: Base-Base interactions energy: -399.440 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.067 local terms energy: -142.543443 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -513.714750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.714750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.406853 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -139.297 Base-Backbone interact. energy: 0.025 local terms energy: -138.476622 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -438.603719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.603719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.050731 (E_RNA) where: Base-Base interactions energy: -322.176 where: short stacking energy: -124.271 Base-Backbone interact. energy: -0.854 local terms energy: -124.020699 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 8.447 (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: 74 Temperature: 1.300000 Total energy: -456.209204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.209204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.729545 (E_RNA) where: Base-Base interactions energy: -342.059 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.066 local terms energy: -127.003498 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 12.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -397.628015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.628015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.318587 (E_RNA) where: Base-Base interactions energy: -300.748 where: short stacking energy: -110.006 Base-Backbone interact. energy: -0.103 local terms energy: -110.685530 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 12.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -613.660367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.660367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.961666 (E_RNA) where: Base-Base interactions energy: -446.236 where: short stacking energy: -175.661 Base-Backbone interact. energy: -0.001 local terms energy: -167.724332 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -609.506219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.506219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.704721 (E_RNA) where: Base-Base interactions energy: -446.508 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.001 local terms energy: -163.196103 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -591.127506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216747 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.025 local terms energy: -156.031941 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.497 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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -597.537089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537089 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.001 local terms energy: -152.997774 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -572.464306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178394 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.003 local terms energy: -149.918132 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -50.358 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -545.785305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.785305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.961908 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.293 local terms energy: -147.350235 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -508.136857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.136857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.465316 (E_RNA) where: Base-Base interactions energy: -377.459 where: short stacking energy: -133.106 Base-Backbone interact. energy: -0.614 local terms energy: -133.391391 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -39.953 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -478.529385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.529385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.782223 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -131.620 Base-Backbone interact. energy: 0.373 local terms energy: -138.619984 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 14.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -442.092033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.092033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.005061 (E_RNA) where: Base-Base interactions energy: -324.890 where: short stacking energy: -128.835 Base-Backbone interact. energy: -0.818 local terms energy: -124.296970 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 7.913 (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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -409.475209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.475209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.524973 (E_RNA) where: Base-Base interactions energy: -288.980 where: short stacking energy: -106.110 Base-Backbone interact. energy: -0.044 local terms energy: -127.500881 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 7.050 (S_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: 76 Temperature: 0.900000 Total energy: -613.261792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.261792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.302609 (E_RNA) where: Base-Base interactions energy: -450.051 where: short stacking energy: -176.592 Base-Backbone interact. energy: -0.000 local terms energy: -163.722933 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.041 (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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -606.964859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.964859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281555 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.000 local terms energy: -172.015732 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -603.589478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.589478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665064 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.028 local terms energy: -161.122824 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -596.054547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.181916 (E_RNA) where: Base-Base interactions energy: -439.206 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.001 local terms energy: -156.974487 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.966 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -581.249297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.249297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.674230 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.013 local terms energy: -155.534488 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -556.167474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.167474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526013 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.003 local terms energy: -147.366746 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -514.288462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.288462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.538248 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -145.848 Base-Backbone interact. energy: 1.255 local terms energy: -130.645439 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -459.253498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.253498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.966049 (E_RNA) where: Base-Base interactions energy: -337.904 where: short stacking energy: -119.497 Base-Backbone interact. energy: 0.398 local terms energy: -132.459972 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -427.302550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.302550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.117560 (E_RNA) where: Base-Base interactions energy: -322.164 where: short stacking energy: -122.520 Base-Backbone interact. energy: 1.918 local terms energy: -113.871772 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -417.397640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.397640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.770110 (E_RNA) where: Base-Base interactions energy: -308.187 where: short stacking energy: -118.998 Base-Backbone interact. energy: 1.139 local terms energy: -119.418576 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 8.372 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -611.043297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.043297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.213351 (E_RNA) where: Base-Base interactions energy: -449.560 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.002 local terms energy: -161.651251 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -610.166501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.166501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.232449 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.001 local terms energy: -169.360742 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -52.015 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -602.257731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.257731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.626396 (E_RNA) where: Base-Base interactions energy: -437.682 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.000 local terms energy: -164.987733 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -588.906250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937092 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.156 local terms energy: -163.176097 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.858 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -578.598202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.598202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623843 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.004 local terms energy: -150.555956 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -50.253 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: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -550.995212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.995212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.306214 (E_RNA) where: Base-Base interactions energy: -406.890 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.523 local terms energy: -144.061834 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -505.719247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.719247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.840270 (E_RNA) where: Base-Base interactions energy: -370.431 where: short stacking energy: -137.232 Base-Backbone interact. energy: 1.605 local terms energy: -139.363699 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -442.834875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.834875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.812739 (E_RNA) where: Base-Base interactions energy: -321.972 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.467 local terms energy: -128.373907 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -463.384213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.384213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.071684 (E_RNA) where: Base-Base interactions energy: -343.997 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.181 local terms energy: -131.894241 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 12.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -419.173550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.173550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.876896 (E_RNA) where: Base-Base interactions energy: -326.894 where: short stacking energy: -125.723 Base-Backbone interact. energy: 0.294 local terms energy: -101.417399 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 8.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -615.043927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.043927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.177327 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.001 local terms energy: -167.782616 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -607.201534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.201534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.522549 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.044 local terms energy: -172.119843 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.801 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: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -610.544051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.544051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876673 (E_RNA) where: Base-Base interactions energy: -443.126 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.044 local terms energy: -167.706795 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -52.448 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: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -590.313171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582166 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.124 local terms energy: -156.674346 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.954 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -580.318235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.361822 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.123 local terms energy: -158.074578 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -51.539 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -557.183732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.183732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.502153 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.007 local terms energy: -138.551260 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -528.760353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.760353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.431303 (E_RNA) where: Base-Base interactions energy: -388.378 where: short stacking energy: -139.668 Base-Backbone interact. energy: 2.435 local terms energy: -143.686039 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -448.459411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.459411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.815431 (E_RNA) where: Base-Base interactions energy: -332.864 where: short stacking energy: -120.385 Base-Backbone interact. energy: -0.487 local terms energy: -122.463727 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -451.317761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.317761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.387345 (E_RNA) where: Base-Base interactions energy: -332.114 where: short stacking energy: -129.300 Base-Backbone interact. energy: -1.014 local terms energy: -134.259287 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 16.070 (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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -485.634013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.634013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106756 (E_RNA) where: Base-Base interactions energy: -362.445 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.209 local terms energy: -125.068225 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -608.425760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.425760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.549384 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.280 local terms energy: -171.365048 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -599.154184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297149 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.122 local terms energy: -164.030626 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -596.447672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.447672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.035563 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.001 local terms energy: -166.188972 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -598.771129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.771129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132615 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -177.196 Base-Backbone interact. energy: -0.366 local terms energy: -152.038760 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.582 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: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -573.221619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.221619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.771063 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.035 local terms energy: -147.356819 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -528.168892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.168892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.076726 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -148.026 Base-Backbone interact. energy: 1.806 local terms energy: -135.305764 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -37.478 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -546.473177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.473177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.783404 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.144 local terms energy: -133.461432 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -458.843390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.843390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.350471 (E_RNA) where: Base-Base interactions energy: -345.571 where: short stacking energy: -128.614 Base-Backbone interact. energy: 0.584 local terms energy: -124.363793 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 10.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -434.475891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.475891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.853212 (E_RNA) where: Base-Base interactions energy: -318.016 where: short stacking energy: -123.866 Base-Backbone interact. energy: -1.114 local terms energy: -122.723654 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 7.377 (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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -477.471609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.471609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.000365 (E_RNA) where: Base-Base interactions energy: -353.897 where: short stacking energy: -132.498 Base-Backbone interact. energy: 0.973 local terms energy: -128.076566 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -605.580523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.580523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.762783 (E_RNA) where: Base-Base interactions energy: -448.091 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.001 local terms energy: -157.671091 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.897 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -604.272792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.272792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512756 (E_RNA) where: Base-Base interactions energy: -443.861 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.000 local terms energy: -160.651623 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.245 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -596.123806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594003 (E_RNA) where: Base-Base interactions energy: -441.511 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.289 local terms energy: -154.793997 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.938 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: 80 Temperature: 1.050000 Total energy: -590.435227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.914615 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.004 local terms energy: -154.536331 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.873 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -586.476767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819301 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.002 local terms energy: -153.189346 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.446 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -526.816638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.816638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.112033 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.503 local terms energy: -135.139610 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -39.233 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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -550.932468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.932468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.194090 (E_RNA) where: Base-Base interactions energy: -403.927 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.650 local terms energy: -146.616491 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -461.065083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.065083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.692160 (E_RNA) where: Base-Base interactions energy: -340.338 where: short stacking energy: -126.855 Base-Backbone interact. energy: 0.397 local terms energy: -133.750768 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 12.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -489.572684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.572684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143767 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -138.694 Base-Backbone interact. energy: 0.170 local terms energy: -119.163783 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -39.761 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: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -427.309811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.309811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.161360 (E_RNA) where: Base-Base interactions energy: -313.651 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.298 local terms energy: -122.212072 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 8.852 (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: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -605.106596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.106596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.129992 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.162 local terms energy: -159.252341 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.052 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -600.532712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.532712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.649448 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.001 local terms energy: -162.028967 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -596.036980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.036980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.231255 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.002 local terms energy: -161.037307 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -595.882460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.152296 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.005 local terms energy: -163.893000 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -573.892432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.892432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170480 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.005 local terms energy: -148.375165 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -551.185378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929843 (E_RNA) where: Base-Base interactions energy: -402.412 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.015 local terms energy: -149.502805 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -513.125741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.125741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.881943 (E_RNA) where: Base-Base interactions energy: -386.304 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.329 local terms energy: -127.249108 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -503.775530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.775530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.256839 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -135.247 Base-Backbone interact. energy: 2.421 local terms energy: -130.093447 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -468.477284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.477284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.858377 (E_RNA) where: Base-Base interactions energy: -336.136 where: short stacking energy: -131.921 Base-Backbone interact. energy: -0.145 local terms energy: -145.577828 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 13.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -444.812796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.812796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.205849 (E_RNA) where: Base-Base interactions energy: -330.493 where: short stacking energy: -126.892 Base-Backbone interact. energy: -0.259 local terms energy: -125.453907 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 11.393 (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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -611.288483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.288483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.410937 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.000 local terms energy: -164.444380 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -612.768005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.768005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.045977 (E_RNA) where: Base-Base interactions energy: -443.211 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.002 local terms energy: -169.833217 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -605.269580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.269580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.508520 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.001 local terms energy: -169.748291 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -601.003453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.003453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064219 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.000 local terms energy: -159.999934 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -588.651050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.854344 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.003 local terms energy: -162.272874 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.715 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -560.084624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159434 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.002 local terms energy: -146.924822 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -528.671578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.671578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.958704 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.952 local terms energy: -125.397806 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -485.647539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.647539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.478332 (E_RNA) where: Base-Base interactions energy: -362.152 where: short stacking energy: -135.398 Base-Backbone interact. energy: 1.502 local terms energy: -129.459180 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -471.387408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.387408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.529300 (E_RNA) where: Base-Base interactions energy: -351.316 where: short stacking energy: -126.716 Base-Backbone interact. energy: -0.170 local terms energy: -133.122594 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 13.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -435.731806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.731806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.174234 (E_RNA) where: Base-Base interactions energy: -328.762 where: short stacking energy: -126.571 Base-Backbone interact. energy: 0.068 local terms energy: -112.480690 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.505239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.505239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587010 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.007 local terms energy: -166.753983 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.331 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: 83 Temperature: 0.950000 Total energy: -607.639737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.639737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.815460 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.122 local terms energy: -174.323745 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.237571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.237571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510694 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.588 local terms energy: -166.693598 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.812 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: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -590.007407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.007407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495656 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.000 local terms energy: -162.240789 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -51.152 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: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -584.263981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.466983 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.130 local terms energy: -157.411491 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.846 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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -518.773436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.773436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.864081 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -149.868 Base-Backbone interact. energy: -2.546 local terms energy: -126.304187 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -537.996503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.455528 (E_RNA) where: Base-Base interactions energy: -404.800 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.002 local terms energy: -133.654197 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -467.206728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.206728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.440394 (E_RNA) where: Base-Base interactions energy: -358.985 where: short stacking energy: -137.573 Base-Backbone interact. energy: -1.545 local terms energy: -120.909722 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 14.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -503.427852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.427852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.511119 (E_RNA) where: Base-Base interactions energy: -377.676 where: short stacking energy: -136.570 Base-Backbone interact. energy: 0.260 local terms energy: -128.299717 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -423.850535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.850535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.635436 (E_RNA) where: Base-Base interactions energy: -309.917 where: short stacking energy: -110.267 Base-Backbone interact. energy: 0.346 local terms energy: -126.064439 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 11.785 (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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -613.830018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.830018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.128821 (E_RNA) where: Base-Base interactions energy: -442.479 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.001 local terms energy: -171.649671 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.048 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -608.607816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.607816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.649874 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.001 local terms energy: -163.625087 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.665 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -595.023130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.023130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.154660 (E_RNA) where: Base-Base interactions energy: -425.755 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.001 local terms energy: -169.398333 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -590.646003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.646003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201814 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.001 local terms energy: -157.998369 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.296 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -579.479724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.918168 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.575 local terms energy: -160.392281 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -541.872056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.872056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.377824 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.422 local terms energy: -141.703552 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -557.919828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.106507 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.291 local terms energy: -144.564318 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -481.879418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.879418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.809009 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -143.413 Base-Backbone interact. energy: 0.120 local terms energy: -126.476735 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -37.339 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -502.841469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.841469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.967338 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.012 local terms energy: -128.806971 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -489.224458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.224458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.029821 (E_RNA) where: Base-Base interactions energy: -359.351 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.300 local terms energy: -130.378611 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -43.107 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -610.240266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.240266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.698047 (E_RNA) where: Base-Base interactions energy: -443.500 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.122 local terms energy: -167.075418 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -51.968 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -603.528978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.528978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.631147 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.010 local terms energy: -170.821802 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -599.460986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.460986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721394 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.000 local terms energy: -165.766606 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -588.719426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885197 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.013 local terms energy: -152.270251 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -569.446236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.446236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.630409 (E_RNA) where: Base-Base interactions energy: -420.861 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.001 local terms energy: -148.767723 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -51.994 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -570.378071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.378071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.685807 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.002 local terms energy: -147.183278 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -526.784049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.784049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.162575 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -148.976 Base-Backbone interact. energy: 4.002 local terms energy: -135.282901 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -509.699683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.699683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.065701 (E_RNA) where: Base-Base interactions energy: -379.120 where: short stacking energy: -142.272 Base-Backbone interact. energy: 0.019 local terms energy: -133.964654 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -41.482 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: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -468.737440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.737440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.233058 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -136.171 Base-Backbone interact. energy: -1.339 local terms energy: -126.906730 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 14.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -512.247508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.247508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524438 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -143.843 Base-Backbone interact. energy: -0.811 local terms energy: -118.498518 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -43.010 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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -606.611537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.611537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.718591 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.000 local terms energy: -168.371647 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -606.953464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.953464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254990 (E_RNA) where: Base-Base interactions energy: -436.411 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.001 local terms energy: -170.843457 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -596.377591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436613 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.002 local terms energy: -160.503138 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -586.466632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.466632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958859 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.000 local terms energy: -157.026785 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -573.477970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.477970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700960 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.030 local terms energy: -151.012132 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -558.669236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.669236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052283 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.009 local terms energy: -133.099400 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -43.786 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -513.253793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.253793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.157069 (E_RNA) where: Base-Base interactions energy: -379.182 where: short stacking energy: -138.345 Base-Backbone interact. energy: -1.287 local terms energy: -134.687976 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.903 (S_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: 86 Temperature: 1.250000 Total energy: -498.791251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.791251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.474306 (E_RNA) where: Base-Base interactions energy: -373.888 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.205 local terms energy: -125.381167 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -529.874861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.874861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.420920 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -154.125 Base-Backbone interact. energy: -1.012 local terms energy: -127.237203 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -454.898701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.898701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.728150 (E_RNA) where: Base-Base interactions energy: -358.098 where: short stacking energy: -140.302 Base-Backbone interact. energy: 0.952 local terms energy: -111.582339 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 13.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -608.812466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.812466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.115961 (E_RNA) where: Base-Base interactions energy: -452.608 where: short stacking energy: -178.081 Base-Backbone interact. energy: -0.002 local terms energy: -156.505703 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -608.340472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.340472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.580234 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.002 local terms energy: -167.970542 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -51.254 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: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -603.453222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.453222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803865 (E_RNA) where: Base-Base interactions energy: -441.150 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.005 local terms energy: -163.457555 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -583.694140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.694140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846600 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -161.115 Base-Backbone interact. energy: 0.098 local terms energy: -159.103313 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -51.163 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: 87 Temperature: 1.100000 Total energy: -574.922097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.140965 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.000 local terms energy: -149.637043 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -518.091768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.091768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.115496 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -145.078 Base-Backbone interact. energy: 0.600 local terms energy: -130.085897 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -561.572695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172973 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.323 local terms energy: -143.389425 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -48.103 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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -514.677475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.677475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.231237 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -140.712 Base-Backbone interact. energy: -0.352 local terms energy: -141.699494 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -42.882 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -482.888230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.888230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.785554 (E_RNA) where: Base-Base interactions energy: -357.780 where: short stacking energy: -126.587 Base-Backbone interact. energy: 0.666 local terms energy: -128.671494 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 2.897 (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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -446.047695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.047695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.650937 (E_RNA) where: Base-Base interactions energy: -335.932 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.775 local terms energy: -119.944144 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -615.846663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.846663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.043052 (E_RNA) where: Base-Base interactions energy: -447.336 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.001 local terms energy: -168.706522 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -52.917 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -608.507588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.507588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.673082 (E_RNA) where: Base-Base interactions energy: -443.108 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.007 local terms energy: -165.558285 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -591.841722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.841722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.982773 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.041 local terms energy: -152.568318 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -573.528753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.528753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.861201 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -161.625 Base-Backbone interact. energy: 3.011 local terms energy: -149.490777 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -540.565953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.547101 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.006 local terms energy: -144.368533 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -573.426592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.979888 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.001 local terms energy: -145.596071 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -559.110351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.110351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.870560 (E_RNA) where: Base-Base interactions energy: -414.343 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.042 local terms energy: -145.485082 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -46.328 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: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -522.567420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.309732 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.443 local terms energy: -133.205773 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -43.857 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -452.859420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.859420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.085830 (E_RNA) where: Base-Base interactions energy: -350.687 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.116 local terms energy: -118.013644 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 15.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -492.192911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.192911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.637762 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.419 local terms energy: -124.868703 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -611.975593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.975593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.191340 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.001 local terms energy: -171.462482 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -52.569 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -603.023559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.023559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.608311 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.003 local terms energy: -163.227844 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -603.251439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.406303 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.001 local terms energy: -168.490129 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -582.069158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.069158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.289856 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -167.190 Base-Backbone interact. energy: 1.350 local terms energy: -149.887003 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -48.454 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -537.115035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.115035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.413424 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -147.491 Base-Backbone interact. energy: 1.305 local terms energy: -138.648024 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -559.896835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.109386 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.004 local terms energy: -136.845343 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -560.254095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.254095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651157 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.008 local terms energy: -142.534991 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -532.965136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.965136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882639 (E_RNA) where: Base-Base interactions energy: -389.947 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.535 local terms energy: -143.400485 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -44.995 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: 89 Temperature: 1.300000 Total energy: -473.927678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.927678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.024308 (E_RNA) where: Base-Base interactions energy: -348.673 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.465 local terms energy: -138.731072 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -491.525288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.525288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.825048 (E_RNA) where: Base-Base interactions energy: -378.515 where: short stacking energy: -143.725 Base-Backbone interact. energy: 2.962 local terms energy: -117.271639 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -617.250451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.250451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.737237 (E_RNA) where: Base-Base interactions energy: -447.633 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.002 local terms energy: -170.102721 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -53.363 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -598.856864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.856864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958957 (E_RNA) where: Base-Base interactions energy: -443.617 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.001 local terms energy: -155.573961 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.102 (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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -602.581779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.581779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.717931 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -159.778196 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.391 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -580.220833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724504 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.001 local terms energy: -153.478415 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -575.081859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.081859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.305325 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.002 local terms energy: -145.009297 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -525.870596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.870596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.039842 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.017 local terms energy: -130.537799 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -547.549772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.251128 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.674 local terms energy: -148.009687 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -560.025493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.330739 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.011 local terms energy: -134.653635 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -501.246302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.246302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.171917 (E_RNA) where: Base-Base interactions energy: -368.526 where: short stacking energy: -135.999 Base-Backbone interact. energy: 4.458 local terms energy: -140.103018 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 2.926 (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: 90 Temperature: 1.350000 Total energy: -443.835449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.835449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.472084 (E_RNA) where: Base-Base interactions energy: -321.329 where: short stacking energy: -124.197 Base-Backbone interact. energy: 0.433 local terms energy: -136.606562 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 13.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -608.289276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.350690 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.002 local terms energy: -171.154905 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -52.462 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -607.274068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.274068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429861 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.044 local terms energy: -175.130962 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -594.972836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.972836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275651 (E_RNA) where: Base-Base interactions energy: -442.223 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.000 local terms energy: -153.182383 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -585.174147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.174147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.551801 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.042 local terms energy: -153.571716 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -576.056302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.056302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.715206 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.006 local terms energy: -161.941455 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -551.070958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.070958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.412014 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.201 local terms energy: -138.568548 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -44.673 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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -513.081790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.081790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.539544 (E_RNA) where: Base-Base interactions energy: -370.466 where: short stacking energy: -131.799 Base-Backbone interact. energy: 1.007 local terms energy: -145.767412 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -560.420716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.420716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520853 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.034 local terms energy: -150.578216 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.650 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -491.279019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.279019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207580 (E_RNA) where: Base-Base interactions energy: -369.651 where: short stacking energy: -130.989 Base-Backbone interact. energy: 2.126 local terms energy: -127.682402 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -464.485443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.485443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.656984 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -125.027 Base-Backbone interact. energy: 0.087 local terms energy: -126.411538 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -616.370089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.370089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.497357 (E_RNA) where: Base-Base interactions energy: -447.269 where: short stacking energy: -177.601 Base-Backbone interact. energy: -0.242 local terms energy: -168.985674 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -52.096 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -610.428936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.428936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.677256 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.010 local terms energy: -169.378348 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.070 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -603.471445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.471445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.620455 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.018 local terms energy: -166.862015 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -584.726835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.432662 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.002 local terms energy: -154.518564 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -586.475943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.682787 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.006 local terms energy: -153.701273 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -50.468 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -553.061988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.279880 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.554 local terms energy: -148.167361 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -578.803379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.803379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.970948 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.004 local terms energy: -152.284741 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -514.354259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.354259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.172580 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.020 local terms energy: -136.525491 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -489.901204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.901204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.299923 (E_RNA) where: Base-Base interactions energy: -366.759 where: short stacking energy: -138.792 Base-Backbone interact. energy: 1.231 local terms energy: -129.772017 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -453.271657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.271657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.225217 (E_RNA) where: Base-Base interactions energy: -329.929 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.801 local terms energy: -137.495023 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 14.954 (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: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -608.014612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.014612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.072560 (E_RNA) where: Base-Base interactions energy: -444.172 where: short stacking energy: -173.947 Base-Backbone interact. energy: 0.928 local terms energy: -164.828194 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.219 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -603.068233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.068233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.258686 (E_RNA) where: Base-Base interactions energy: -444.422 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.219 local terms energy: -158.617984 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -52.248 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -596.992726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.089426 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.239 local terms energy: -156.909664 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.772 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: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -588.552671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.681160 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.000 local terms energy: -156.905702 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -588.309589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204064 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.003 local terms energy: -151.295411 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -570.570318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.570318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383124 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.165 local terms energy: -153.478409 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -540.923009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.923009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.176809 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.478 local terms energy: -132.904607 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -40.664 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: 93 Temperature: 1.250000 Total energy: -522.868203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.868203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.909117 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -145.384 Base-Backbone interact. energy: 0.062 local terms energy: -141.695821 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -513.056858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.056858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577578 (E_RNA) where: Base-Base interactions energy: -389.311 where: short stacking energy: -146.723 Base-Backbone interact. energy: 0.252 local terms energy: -125.518343 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -464.493055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.493055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.940687 (E_RNA) where: Base-Base interactions energy: -342.721 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.309 local terms energy: -131.910221 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 10.448 (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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -611.452036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.452036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.727572 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.010 local terms energy: -169.554271 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -605.791127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.937592 (E_RNA) where: Base-Base interactions energy: -442.308 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.000 local terms energy: -163.629625 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -594.550696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.550696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957193 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.001 local terms energy: -164.610517 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -592.852221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.995314 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.004 local terms energy: -161.401328 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -579.729991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.747111 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -160.921 Base-Backbone interact. energy: 0.311 local terms energy: -158.683991 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -576.830833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885231 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.002 local terms energy: -156.642157 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -47.536 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -521.217452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.217452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.047192 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.236 local terms energy: -139.413900 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -548.526373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.526373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.922074 (E_RNA) where: Base-Base interactions energy: -403.773 where: short stacking energy: -151.873 Base-Backbone interact. energy: -1.140 local terms energy: -144.009657 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -478.503149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.503149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.276739 (E_RNA) where: Base-Base interactions energy: -373.942 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.824 local terms energy: -115.561527 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 11.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -486.019941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.019941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.322907 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.496 local terms energy: -126.653997 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 3.303 (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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -606.396139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.396139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440767 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.002 local terms energy: -163.196722 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -47.366 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -596.798054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.798054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.245001 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.003 local terms energy: -167.506984 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -602.649292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.767731 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.002 local terms energy: -163.291587 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -593.178078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379140 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.159 local terms energy: -164.350803 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -575.130663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.355010 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.008 local terms energy: -154.702639 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -588.868713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143354 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.000 local terms energy: -160.541336 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -508.706335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.706335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.381419 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -133.540 Base-Backbone interact. energy: 0.578 local terms energy: -132.627877 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -545.902990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.902990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.734545 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.901 local terms energy: -140.490775 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -466.419568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.419568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.371868 (E_RNA) where: Base-Base interactions energy: -355.106 where: short stacking energy: -138.008 Base-Backbone interact. energy: -0.032 local terms energy: -122.233446 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -475.894030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.894030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.770878 (E_RNA) where: Base-Base interactions energy: -351.148 where: short stacking energy: -127.581 Base-Backbone interact. energy: 0.582 local terms energy: -128.204713 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -604.845421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.082898 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.001 local terms energy: -161.875656 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.415 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -605.094179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.094179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.312819 (E_RNA) where: Base-Base interactions energy: -439.832 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.125 local terms energy: -165.355070 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.070 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -602.269850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.269850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680659 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.000 local terms energy: -163.719607 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -588.134768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.375446 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.004 local terms energy: -163.359011 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.337 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -578.287226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.640676 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.003 local terms energy: -143.302580 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.995 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -579.021544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.021544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226054 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.211 local terms energy: -148.325019 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -546.528037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647062 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.915 local terms energy: -127.643020 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -44.614 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -507.932440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.932440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.374505 (E_RNA) where: Base-Base interactions energy: -376.712 where: short stacking energy: -142.407 Base-Backbone interact. energy: 1.089 local terms energy: -133.751786 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -36.402 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -478.946142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.946142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.673342 (E_RNA) where: Base-Base interactions energy: -350.237 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.341 local terms energy: -139.095257 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 10.727 (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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -470.458081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.458081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.478839 (E_RNA) where: Base-Base interactions energy: -337.643 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.040 local terms energy: -136.036191 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -609.152219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.152219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.248190 (E_RNA) where: Base-Base interactions energy: -446.401 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.001 local terms energy: -162.846166 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -52.296 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -602.371416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.371416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632239 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.001 local terms energy: -173.190273 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -601.259995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.259995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483538 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.001 local terms energy: -163.826379 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -588.951948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.251982 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.006 local terms energy: -155.607953 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -585.204053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.204053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.321558 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.003 local terms energy: -153.902767 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.458 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -571.981299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.232401 (E_RNA) where: Base-Base interactions energy: -424.059 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.003 local terms energy: -149.733351 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -543.811708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.811708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077251 (E_RNA) where: Base-Base interactions energy: -397.715 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.979 local terms energy: -145.383183 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -505.757555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.227762 (E_RNA) where: Base-Base interactions energy: -375.594 where: short stacking energy: -135.076 Base-Backbone interact. energy: 1.762 local terms energy: -132.395480 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -37.232 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -470.644136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.644136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.688708 (E_RNA) where: Base-Base interactions energy: -341.747 where: short stacking energy: -133.687 Base-Backbone interact. energy: 0.059 local terms energy: -138.000580 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 9.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -459.621863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.621863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.464168 (E_RNA) where: Base-Base interactions energy: -351.079 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.157 local terms energy: -117.228269 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -602.469983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.469983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649487 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.001 local terms energy: -160.728370 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.669 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -600.106567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.466754 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -167.898435 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -584.637788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.048671 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.001 local terms energy: -154.684822 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -592.974539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.974539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.371073 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.000 local terms energy: -155.098087 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -586.259328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.259328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469362 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.042 local terms energy: -149.486769 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -565.016720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.016720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734870 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.029 local terms energy: -142.587043 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -48.088 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -498.049113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.049113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.617692 (E_RNA) where: Base-Base interactions energy: -368.070 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.734 local terms energy: -134.813635 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -533.409721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.409721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.925975 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -149.923 Base-Backbone interact. energy: -0.450 local terms energy: -141.808724 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -41.583 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: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -506.244324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.244324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.995018 (E_RNA) where: Base-Base interactions energy: -381.611 where: short stacking energy: -141.110 Base-Backbone interact. energy: 3.217 local terms energy: -128.600901 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -472.951945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.951945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.228733 (E_RNA) where: Base-Base interactions energy: -354.052 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.252 local terms energy: -130.105918 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 11.277 (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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -608.247998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.247998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.673060 (E_RNA) where: Base-Base interactions energy: -444.180 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.001 local terms energy: -164.492543 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -597.764113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.764113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.957642 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.002 local terms energy: -161.332286 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -49.400 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: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -589.921945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.248253 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.000 local terms energy: -158.812422 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.711 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: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -585.890222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.890222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.076199 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.108 local terms energy: -152.981213 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -583.643968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816350 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.000 local terms energy: -156.657609 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -581.006411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360611 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.007 local terms energy: -150.780963 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -48.666 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -505.833025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.923174 (E_RNA) where: Base-Base interactions energy: -369.046 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.288 local terms energy: -138.588777 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -562.793126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.268557 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.537 local terms energy: -147.005261 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -520.922118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.170505 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -142.196 Base-Backbone interact. energy: -0.363 local terms energy: -135.467768 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -465.424695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.424695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.757674 (E_RNA) where: Base-Base interactions energy: -359.671 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.719 local terms energy: -117.251285 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 10.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -601.830265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.830265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930871 (E_RNA) where: Base-Base interactions energy: -435.878 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.004 local terms energy: -166.048801 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -50.383 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -598.241911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.241911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396413 (E_RNA) where: Base-Base interactions energy: -441.138 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.211 local terms energy: -157.046976 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.447 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: 100 Temperature: 1.000000 Total energy: -601.183140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.348554 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.009 local terms energy: -162.534596 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -585.397060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608771 (E_RNA) where: Base-Base interactions energy: -438.014 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.018 local terms energy: -148.163350 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -570.864871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933562 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.005 local terms energy: -139.055692 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -50.025 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -587.066346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.066346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.527261 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.006 local terms energy: -152.890252 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.650 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: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -565.074327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.074327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542104 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -152.452 Base-Backbone interact. energy: 0.164 local terms energy: -153.679217 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -44.075 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -502.001275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.001275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.056010 (E_RNA) where: Base-Base interactions energy: -375.174 where: short stacking energy: -126.029 Base-Backbone interact. energy: 2.422 local terms energy: -132.304020 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -474.120577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.120577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.604621 (E_RNA) where: Base-Base interactions energy: -359.649 where: short stacking energy: -127.414 Base-Backbone interact. energy: 0.392 local terms energy: -125.498824 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 10.484 (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: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -528.137139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.137139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.291341 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.300 local terms energy: -145.094220 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 5.154 (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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -605.003304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.003304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.660064 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.122 local terms energy: -160.827410 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -599.471369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.471369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.682541 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.000 local terms energy: -157.308609 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -597.750225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.750225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.908922 (E_RNA) where: Base-Base interactions energy: -435.633 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.000 local terms energy: -162.275516 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -47.388 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: 101 Temperature: 1.050000 Total energy: -576.907492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429494 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.007 local terms energy: -144.162623 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -592.010376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.010376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272135 (E_RNA) where: Base-Base interactions energy: -434.495 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.002 local terms energy: -157.776011 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -579.750624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.750624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063084 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.608 local terms energy: -156.759761 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -569.170301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.403445 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -159.115 Base-Backbone interact. energy: 0.163 local terms energy: -151.079412 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.448 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -473.372696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.372696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.910942 (E_RNA) where: Base-Base interactions energy: -350.723 where: short stacking energy: -132.835 Base-Backbone interact. energy: -0.889 local terms energy: -136.727382 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -477.756706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.756706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.368513 (E_RNA) where: Base-Base interactions energy: -359.108 where: short stacking energy: -132.059 Base-Backbone interact. energy: 1.885 local terms energy: -121.144844 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -35.836 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: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -526.087565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.087565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.436818 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.310 local terms energy: -123.344772 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -609.057362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.057362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.331190 (E_RNA) where: Base-Base interactions energy: -447.871 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.001 local terms energy: -161.458712 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -603.045801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.045801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.469349 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.042 local terms energy: -171.874038 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -52.267 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -587.673922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.673922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098475 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.001 local terms energy: -154.162811 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -575.315934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.814559 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.061 local terms energy: -146.780648 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -585.355139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.500219 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.001 local terms energy: -158.376987 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -584.273341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709428 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.003 local terms energy: -147.211988 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -51.163 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -575.171319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.171319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390082 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.157 local terms energy: -148.041684 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -494.678959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.678959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.754849 (E_RNA) where: Base-Base interactions energy: -362.448 where: short stacking energy: -139.909 Base-Backbone interact. energy: -1.732 local terms energy: -142.650363 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 12.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -526.647237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.647237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.049931 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.001 local terms energy: -127.896664 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -472.791514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.791514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.792653 (E_RNA) where: Base-Base interactions energy: -361.386 where: short stacking energy: -132.368 Base-Backbone interact. energy: 0.314 local terms energy: -115.720257 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -37.908 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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -606.681860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.681860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.744407 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.011 local terms energy: -163.640353 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -597.826405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.037809 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.588 local terms energy: -161.833205 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -596.817286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.948568 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.014 local terms energy: -158.888440 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -50.530 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -587.912254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111587 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -165.935 Base-Backbone interact. energy: 1.239 local terms energy: -164.600660 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -574.476079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.476079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810653 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.004 local terms energy: -151.788146 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -584.722329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.722329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900590 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -159.030476 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -570.579659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981085 (E_RNA) where: Base-Base interactions energy: -417.740 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.003 local terms energy: -153.238118 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -529.193925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.193925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.308043 (E_RNA) where: Base-Base interactions energy: -391.790 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.665 local terms energy: -137.853768 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -463.136457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.136457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.992021 (E_RNA) where: Base-Base interactions energy: -352.922 where: short stacking energy: -132.389 Base-Backbone interact. energy: -2.388 local terms energy: -121.681240 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 13.856 (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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -476.571113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.571113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.912729 (E_RNA) where: Base-Base interactions energy: -352.008 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.624 local terms energy: -125.280914 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 1.342 (S_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: 104 Temperature: 0.900000 Total energy: -606.088045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.088045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.270295 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.002 local terms energy: -169.681795 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -50.817 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: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -598.812719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.812719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.993728 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.001 local terms energy: -165.715640 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -49.590 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -589.103963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.103963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417856 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.000 local terms energy: -160.164125 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.155 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -598.822489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967609 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.000 local terms energy: -158.909100 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.145 (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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -584.242691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.836629 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.007 local terms energy: -157.407412 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -573.762197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.762197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216622 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.287 local terms energy: -158.902193 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -565.632861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.632861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874063 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.787 local terms energy: -146.023162 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -550.837806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.837806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079665 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.009 local terms energy: -133.591773 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -45.973 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -482.688570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.688570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.389746 (E_RNA) where: Base-Base interactions energy: -348.262 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.179 local terms energy: -136.949480 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -446.112572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.112572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.471042 (E_RNA) where: Base-Base interactions energy: -322.230 where: short stacking energy: -124.927 Base-Backbone interact. energy: -1.234 local terms energy: -133.007615 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -613.815328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.935676 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.001 local terms energy: -176.420644 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.120 (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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -596.280011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.280011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376195 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.303 local terms energy: -159.042028 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -49.718 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -601.761515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001196 (E_RNA) where: Base-Base interactions energy: -445.020 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.000 local terms energy: -156.981144 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -50.451 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: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -591.232263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.232263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518551 (E_RNA) where: Base-Base interactions energy: -433.614 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.001 local terms energy: -159.298915 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -581.305480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444865 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.010 local terms energy: -156.122713 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -578.284422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.284422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507097 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.019 local terms energy: -158.567970 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.833 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -587.658607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.658607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855360 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.001 local terms energy: -156.937326 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -556.384227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643797 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.258 local terms energy: -140.315887 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -488.577907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.602484 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -130.213 Base-Backbone interact. energy: 1.803 local terms energy: -123.965744 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -466.813030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.813030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.263971 (E_RNA) where: Base-Base interactions energy: -368.857 where: short stacking energy: -147.322 Base-Backbone interact. energy: 0.281 local terms energy: -110.358944 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 11.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -608.600766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.600766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702031 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.003 local terms energy: -166.891858 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -598.124888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.242162 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.002 local terms energy: -153.340758 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.079 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -596.709539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.709539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.999748 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.908073 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.523 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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -589.981317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521373 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.157 local terms energy: -163.017888 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -585.580065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.580065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010940 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.000 local terms energy: -164.879605 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -579.655806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.655806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949638 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.002 local terms energy: -156.104451 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -565.200484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.200484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.620516 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.008 local terms energy: -140.732830 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.172 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: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -564.230080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.230080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614163 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.001 local terms energy: -142.162477 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -492.434239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.434239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.712427 (E_RNA) where: Base-Base interactions energy: -369.608 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.477 local terms energy: -123.627465 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -34.355 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -453.454763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.454763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.138009 (E_RNA) where: Base-Base interactions energy: -349.469 where: short stacking energy: -132.020 Base-Backbone interact. energy: 0.338 local terms energy: -117.913802 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 12.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -606.386140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.386140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.543678 (E_RNA) where: Base-Base interactions energy: -440.719 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.003 local terms energy: -165.822335 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -589.883968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994913 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.004 local terms energy: -150.362647 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -599.491571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677977 (E_RNA) where: Base-Base interactions energy: -447.379 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.002 local terms energy: -152.296438 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.265 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -591.957110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766683 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.001 local terms energy: -160.761767 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.988 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -584.244980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.244980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687479 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.002 local terms energy: -156.276304 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -584.094088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.094088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.226424 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.004083 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -572.895158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.198013 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.075 local terms energy: -153.445826 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -570.954921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.491796 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.239 local terms energy: -143.454776 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.525 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: 107 Temperature: 1.300000 Total energy: -495.496764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.496764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031015 (E_RNA) where: Base-Base interactions energy: -371.448 where: short stacking energy: -135.264 Base-Backbone interact. energy: 2.228 local terms energy: -126.811275 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -453.377737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.377737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.905496 (E_RNA) where: Base-Base interactions energy: -345.360 where: short stacking energy: -129.071 Base-Backbone interact. energy: -1.138 local terms energy: -117.407713 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -600.970933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.970933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.318449 (E_RNA) where: Base-Base interactions energy: -436.067 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.001 local terms energy: -165.250584 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -597.007786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.314837 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.124 local terms energy: -157.109922 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.967 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: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -599.461978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.651390 (E_RNA) where: Base-Base interactions energy: -443.415 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.002 local terms energy: -156.233729 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -51.462 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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -583.277306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707009 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.000 local terms energy: -158.446690 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -578.605534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.605534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.184704 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.078 local terms energy: -158.897118 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -575.251611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.704339 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.001 local terms energy: -151.641771 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -561.350127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700126 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.002 local terms energy: -138.725547 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -565.830460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.830460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.256858 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.575 local terms energy: -144.471660 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -475.350767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.350767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.713652 (E_RNA) where: Base-Base interactions energy: -350.563 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.902 local terms energy: -139.248055 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 15.363 (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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -502.357474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.357474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.077612 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -143.136 Base-Backbone interact. energy: 2.916 local terms energy: -122.190064 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -608.602626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.602626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.915206 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.238 local terms energy: -165.689408 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -598.497753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.671562 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.000 local terms energy: -160.040791 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -594.075152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170172 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.123 local terms energy: -153.136214 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.944 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -597.916023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.042283 (E_RNA) where: Base-Base interactions energy: -434.594 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.042 local terms energy: -163.461338 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -581.595002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754557 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.010 local terms energy: -152.525808 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -576.086485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.086485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164055 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.333 local terms energy: -147.830523 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -51.046 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: 109 Temperature: 1.200000 Total energy: -569.281391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.281391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491257 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.042 local terms energy: -152.884538 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -560.858667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057226 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.001 local terms energy: -137.929896 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.248 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -469.054885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.054885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.688555 (E_RNA) where: Base-Base interactions energy: -345.539 where: short stacking energy: -134.664 Base-Backbone interact. energy: -0.131 local terms energy: -134.245272 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -484.163939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.163939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.344372 (E_RNA) where: Base-Base interactions energy: -355.474 where: short stacking energy: -125.506 Base-Backbone interact. energy: -1.758 local terms energy: -129.112723 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -615.227952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.227952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.355429 (E_RNA) where: Base-Base interactions energy: -448.694 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.000 local terms energy: -166.661224 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -52.180 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -610.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586374 (E_RNA) where: Base-Base interactions energy: -442.035 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.045 local terms energy: -168.505979 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.508 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: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -604.481425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.481425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.875735 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -174.229 Base-Backbone interact. energy: 1.555 local terms energy: -167.340145 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -581.908109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.908109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.463063 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.010 local terms energy: -151.267595 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -582.333826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.333826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.594257 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.023 local terms energy: -158.171503 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -570.174101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.174101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.464868 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.055 local terms energy: -144.070711 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -560.838953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414677 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.003 local terms energy: -145.085980 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -559.003140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.003140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896867 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.006 local terms energy: -149.856289 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -501.225113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.225113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.202253 (E_RNA) where: Base-Base interactions energy: -367.065 where: short stacking energy: -135.147 Base-Backbone interact. energy: 0.037 local terms energy: -135.174601 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -467.612554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.612554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.020014 (E_RNA) where: Base-Base interactions energy: -346.833 where: short stacking energy: -128.662 Base-Backbone interact. energy: 3.000 local terms energy: -136.200926 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -608.984966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.984966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.321352 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.125 local terms energy: -168.163220 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -607.036261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.036261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.199077 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.001 local terms energy: -169.192917 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -49.904 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: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -589.298681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.298681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.762602 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.005 local terms energy: -152.818549 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -584.400224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.400224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.733948 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.018 local terms energy: -150.420525 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.293 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -575.347888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661343 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.002 local terms energy: -153.247356 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -581.279888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.467336 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.292 local terms energy: -154.069603 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -567.959106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.959106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.383109 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.487 local terms energy: -145.397992 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -575.345860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263440 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.575 local terms energy: -146.622251 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.699 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -504.447537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.447537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.319002 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -142.435 Base-Backbone interact. energy: 5.748 local terms energy: -121.584874 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -443.667740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.667740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.403525 (E_RNA) where: Base-Base interactions energy: -323.945 where: short stacking energy: -120.543 Base-Backbone interact. energy: -2.144 local terms energy: -129.314033 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 11.736 (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: 112 Temperature: 0.900000 Total energy: -606.144392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.144392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440807 (E_RNA) where: Base-Base interactions energy: -443.854 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.000 local terms energy: -162.586731 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.260 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -602.476097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.476097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543155 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.156 local terms energy: -162.714699 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -50.549 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: 112 Temperature: 1.000000 Total energy: -592.506241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658754 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.000 local terms energy: -157.111347 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -587.340786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664082 (E_RNA) where: Base-Base interactions energy: -436.146 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.002 local terms energy: -151.515923 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.309 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: 112 Temperature: 1.100000 Total energy: -581.966301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.966301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177824 (E_RNA) where: Base-Base interactions energy: -435.811 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.045 local terms energy: -146.528011 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -569.941550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294886 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.358 local terms energy: -144.190189 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -574.098642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.098642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345648 (E_RNA) where: Base-Base interactions energy: -425.276 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.002 local terms energy: -149.067636 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -570.255573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.255573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.582390 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.006 local terms energy: -145.927748 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -48.007 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: 112 Temperature: 1.300000 Total energy: -500.159640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.120405 (E_RNA) where: Base-Base interactions energy: -372.391 where: short stacking energy: -137.451 Base-Backbone interact. energy: 1.674 local terms energy: -130.403904 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -475.593144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.593144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.042320 (E_RNA) where: Base-Base interactions energy: -358.456 where: short stacking energy: -143.325 Base-Backbone interact. energy: 7.056 local terms energy: -133.642629 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.276026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.276026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.741756 (E_RNA) where: Base-Base interactions energy: -437.633 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.041 local terms energy: -173.067593 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -607.381160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.381160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.600190 (E_RNA) where: Base-Base interactions energy: -442.548 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.156 local terms energy: -164.895876 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -597.896325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.070018 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.003 local terms energy: -156.036169 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -583.012475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594078 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.003 local terms energy: -153.278730 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -575.177471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.309301 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.016 local terms energy: -145.292092 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -584.191470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481568 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.002 local terms energy: -159.141574 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -565.998445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.998445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.323946 (E_RNA) where: Base-Base interactions energy: -419.021 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.002 local terms energy: -147.301822 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -52.061 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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -568.397952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.397952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.823584 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.006 local terms energy: -150.885025 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -486.530087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.530087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567658 (E_RNA) where: Base-Base interactions energy: -360.234 where: short stacking energy: -135.074 Base-Backbone interact. energy: -1.409 local terms energy: -127.924868 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -480.697873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.697873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.013428 (E_RNA) where: Base-Base interactions energy: -354.723 where: short stacking energy: -134.598 Base-Backbone interact. energy: 2.188 local terms energy: -138.478477 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 10.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -603.358924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.358924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.690941 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.004 local terms energy: -168.787181 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -48.446 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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -606.100620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.100620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.236620 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.000 local terms energy: -167.172330 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -52.764 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: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -594.040545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225136 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.002 local terms energy: -163.472447 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.185 (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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -588.157680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.157680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484605 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.006 local terms energy: -163.820339 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.168 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -582.538487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.538487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.838490 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.005 local terms energy: -156.185612 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -569.516375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.293490 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.001 local terms energy: -146.336179 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -570.345924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.345924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.808370 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.001 local terms energy: -149.540988 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -562.689485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.689485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.181164 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.043 local terms energy: -148.233846 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -469.724154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.724154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.974715 (E_RNA) where: Base-Base interactions energy: -349.853 where: short stacking energy: -129.800 Base-Backbone interact. energy: -0.749 local terms energy: -123.372096 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -495.176245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.176245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.734865 (E_RNA) where: Base-Base interactions energy: -357.310 where: short stacking energy: -138.071 Base-Backbone interact. energy: 0.661 local terms energy: -140.085651 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -604.201506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.533080 (E_RNA) where: Base-Base interactions energy: -448.243 where: short stacking energy: -176.874 Base-Backbone interact. energy: -0.281 local terms energy: -156.009789 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.384 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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -602.363878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.363878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.496948 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.001 local terms energy: -170.710119 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -611.275366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.619616 (E_RNA) where: Base-Base interactions energy: -441.174 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.000 local terms energy: -170.445251 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.356 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -581.409454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618123 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.000 local terms energy: -152.400788 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -583.128441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.128441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.531143 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.280 local terms energy: -157.803464 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -575.188370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.188370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.361496 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.001 local terms energy: -146.729177 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -49.692 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -568.265553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.265553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.677825 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -161.925 Base-Backbone interact. energy: 2.923 local terms energy: -144.759922 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.355 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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -550.187741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.187741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.717920 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.424 local terms energy: -137.026779 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -49.255 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: 115 Temperature: 1.300000 Total energy: -509.056992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.056992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.012440 (E_RNA) where: Base-Base interactions energy: -374.567 where: short stacking energy: -143.247 Base-Backbone interact. energy: 1.080 local terms energy: -136.525601 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -39.006 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -493.120043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.120043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.642162 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -130.613 Base-Backbone interact. energy: 0.402 local terms energy: -137.677065 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -608.703754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.703754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884819 (E_RNA) where: Base-Base interactions energy: -450.080 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.697 local terms energy: -161.214420 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -603.776954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.874693 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.003 local terms energy: -163.747620 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -50.953 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -590.726887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804120 (E_RNA) where: Base-Base interactions energy: -436.651 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.001 local terms energy: -154.152276 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -592.185020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.185020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.332316 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -173.828 Base-Backbone interact. energy: -0.003 local terms energy: -153.021360 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.311 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -578.623883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866196 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.001 local terms energy: -150.593783 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -48.599 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -572.560697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749075 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.001 local terms energy: -148.612656 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -578.325828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.325828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.889157 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.047 local terms energy: -155.463690 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -47.556 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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -561.745171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448263 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.000 local terms energy: -152.148529 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -501.533063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.533063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.156087 (E_RNA) where: Base-Base interactions energy: -374.700 where: short stacking energy: -136.238 Base-Backbone interact. energy: 0.733 local terms energy: -131.189013 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -473.477025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.477025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475732 (E_RNA) where: Base-Base interactions energy: -348.786 where: short stacking energy: -127.411 Base-Backbone interact. energy: 1.879 local terms energy: -128.568742 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -619.123583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.123583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.286297 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.238 local terms energy: -173.943002 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -602.858775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.858775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.296698 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.000 local terms energy: -167.402062 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.938 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: 117 Temperature: 1.000000 Total energy: -586.888979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.106854 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.280 local terms energy: -144.297350 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -47.551 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -585.822586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.822586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.169999 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.149 local terms energy: -161.545116 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -584.080717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.080717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.604187 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.587 local terms energy: -159.959774 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.581 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -578.037879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894020 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.004 local terms energy: -155.178271 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -567.289611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.289611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.897911 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.001 local terms energy: -145.561862 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -502.588318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.588318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.225870 (E_RNA) where: Base-Base interactions energy: -375.945 where: short stacking energy: -142.772 Base-Backbone interact. energy: 0.182 local terms energy: -128.462384 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -563.264787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.264787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.817943 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.165 local terms energy: -153.273732 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -503.417568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.417568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.028102 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -134.636 Base-Backbone interact. energy: 3.512 local terms energy: -138.550257 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -612.106402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.106402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.274381 (E_RNA) where: Base-Base interactions energy: -446.006 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.000 local terms energy: -166.267701 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -597.550256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.550256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896754 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.000 local terms energy: -165.493438 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.574888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.574888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.669887 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.004 local terms energy: -162.947924 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.635 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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -586.395742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.712822 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.001 local terms energy: -157.112008 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -581.905555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.210103 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.000 local terms energy: -154.603712 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -591.884106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022245 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.001 local terms energy: -159.494384 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -575.261448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576489 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.042 local terms energy: -152.976114 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -507.490270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.490270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.203149 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -137.160 Base-Backbone interact. energy: -0.072 local terms energy: -123.127253 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -36.669 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: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -551.221431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.221431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.441064 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.003 local terms energy: -139.754110 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -490.630210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.630210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.251852 (E_RNA) where: Base-Base interactions energy: -362.456 where: short stacking energy: -135.415 Base-Backbone interact. energy: 0.088 local terms energy: -129.471374 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -605.017174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.017174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100224 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.001 local terms energy: -161.202110 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -605.760874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.760874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925281 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.825559 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.904 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -593.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031340 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.001 local terms energy: -160.691813 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -584.951572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.951572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025462 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.008 local terms energy: -154.088638 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -585.997545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.997545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.582764 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.009 local terms energy: -152.569621 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -52.006 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: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -583.677320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081889 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.001 local terms energy: -153.257620 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -47.786 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -570.669664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.669664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.889669 (E_RNA) where: Base-Base interactions energy: -422.279 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.001 local terms energy: -148.609642 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -560.292666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.292666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.144035 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.166 local terms energy: -152.615367 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -513.553965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.553965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.244199 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -141.991 Base-Backbone interact. energy: 1.079 local terms energy: -136.309499 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -501.691996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.691996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.611796 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.328 local terms energy: -132.463237 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -38.130 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: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -610.671024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.671024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761582 (E_RNA) where: Base-Base interactions energy: -444.780 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.001 local terms energy: -165.981048 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.589 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -600.182911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276514 (E_RNA) where: Base-Base interactions energy: -439.752 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.000 local terms energy: -161.087253 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -596.454690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.773417 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.001 local terms energy: -166.232246 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -51.436 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -587.058502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.210832 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.001 local terms energy: -153.827642 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -581.098891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.098891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448569 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.019 local terms energy: -158.558517 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -573.209633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.209633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.480603 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.002 local terms energy: -158.171679 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.414 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: 120 Temperature: 1.200000 Total energy: -558.318446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.318446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687661 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.416 local terms energy: -150.480215 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -565.643135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.643135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137138 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.001 local terms energy: -144.438414 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -45.783 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: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -497.060956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.060956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.945696 (E_RNA) where: Base-Base interactions energy: -367.843 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.939 local terms energy: -129.164027 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -37.752 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -510.781888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.781888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.607642 (E_RNA) where: Base-Base interactions energy: -385.524 where: short stacking energy: -147.419 Base-Backbone interact. energy: 0.446 local terms energy: -126.529675 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -39.301 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: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -606.063086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343299 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.157 local terms energy: -160.209877 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -597.324290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.324290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481690 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.010 local terms energy: -161.124587 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -598.528647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808579 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.000 local terms energy: -165.527046 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.420 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: 121 Temperature: 1.050000 Total energy: -583.115571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.314998 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.001 local terms energy: -155.644868 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -591.164189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.164189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436451 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.611 local terms energy: -158.432328 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -49.845 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: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -568.136347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.498569 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.581 local terms energy: -151.953750 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.463 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -573.674227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078865 (E_RNA) where: Base-Base interactions energy: -408.462 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.012 local terms energy: -165.604811 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.378 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -495.947068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.947068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.713654 (E_RNA) where: Base-Base interactions energy: -367.960 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.862 local terms energy: -129.217696 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.767 (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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -563.772166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.772166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.141679 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.212 local terms energy: -158.161496 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -504.073499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.073499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.168788 (E_RNA) where: Base-Base interactions energy: -375.680 where: short stacking energy: -137.237 Base-Backbone interact. energy: 0.054 local terms energy: -129.543301 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -608.141809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.141809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.203575 (E_RNA) where: Base-Base interactions energy: -445.396 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.002 local terms energy: -164.919372 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -613.313496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.313496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.626379 (E_RNA) where: Base-Base interactions energy: -445.264 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.043 local terms energy: -168.319876 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.606 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -600.809737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.809737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.991372 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.576661 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.487 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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -589.479644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049524 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.004 local terms energy: -162.582180 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -567.961382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.961382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317363 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -158.640 Base-Backbone interact. energy: 0.770 local terms energy: -149.289621 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.356 (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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -572.905536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292217 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.002 local terms energy: -148.520099 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -548.275405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568529 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.170 local terms energy: -129.093883 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -493.551480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.551480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.766377 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -136.368 Base-Backbone interact. energy: 0.078 local terms energy: -121.051657 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 6.215 (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: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -570.850463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.850463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229794 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.001 local terms energy: -147.402956 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -508.890158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.890158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.653632 (E_RNA) where: Base-Base interactions energy: -366.976 where: short stacking energy: -134.425 Base-Backbone interact. energy: -0.118 local terms energy: -142.559208 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -38.842 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: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -605.265254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.265254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.463669 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.269 local terms energy: -168.342782 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -601.397569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630687 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.001 local terms energy: -165.417089 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -600.158554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302893 (E_RNA) where: Base-Base interactions energy: -432.274 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.492 local terms energy: -167.536764 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -53.265 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -582.396035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.698528 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.042 local terms energy: -148.214294 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -579.990658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552680 (E_RNA) where: Base-Base interactions energy: -419.798 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.004 local terms energy: -160.751084 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.501 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: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -564.341113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.341113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834859 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.125 local terms energy: -144.065660 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -560.845451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.845451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.173256 (E_RNA) where: Base-Base interactions energy: -426.366 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.003 local terms energy: -134.804560 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -570.043774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297149 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.000 local terms energy: -147.635820 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -494.930315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.930315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.311675 (E_RNA) where: Base-Base interactions energy: -387.164 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.883 local terms energy: -108.264061 where: bonds (distance) C4'-P energy: -5.780 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -486.969853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.969853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.235757 (E_RNA) where: Base-Base interactions energy: -359.329 where: short stacking energy: -138.807 Base-Backbone interact. energy: 0.474 local terms energy: -131.381135 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -612.639860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.639860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.680495 (E_RNA) where: Base-Base interactions energy: -447.915 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.001 local terms energy: -164.764125 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -51.908 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -602.162027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.162027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252812 (E_RNA) where: Base-Base interactions energy: -440.794 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.001 local terms energy: -161.457825 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -49.739 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: 124 Temperature: 1.000000 Total energy: -598.140611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241717 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.321 local terms energy: -159.505504 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.617 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -591.490105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.490105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826764 (E_RNA) where: Base-Base interactions energy: -442.041 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.043 local terms energy: -149.742287 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.682 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -577.713733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.050225 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.003 local terms energy: -156.225008 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -577.538474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790829 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.007 local terms energy: -161.227796 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -564.952679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.952679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.287794 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.006 local terms energy: -153.011032 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -573.200526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513619 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.001 local terms energy: -154.271641 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -500.744039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.744039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.590425 (E_RNA) where: Base-Base interactions energy: -374.281 where: short stacking energy: -139.146 Base-Backbone interact. energy: 2.915 local terms energy: -131.999705 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -494.356696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.356696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.504281 (E_RNA) where: Base-Base interactions energy: -365.831 where: short stacking energy: -139.268 Base-Backbone interact. energy: 3.017 local terms energy: -133.690797 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -614.022271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.022271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.256766 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.019 local terms energy: -172.244915 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -593.611963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.611963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886480 (E_RNA) where: Base-Base interactions energy: -441.431 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.002 local terms energy: -152.453382 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -591.139157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271655 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.289 local terms energy: -155.595573 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -582.166380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.166380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385668 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.008 local terms energy: -148.011235 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -590.151436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.151436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529335 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.002 local terms energy: -148.996463 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.640 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -570.111756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.111756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703400 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.001 local terms energy: -152.184381 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -563.681491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.681491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.831713 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.003 local terms energy: -148.743554 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -567.759037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832189 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.631 local terms energy: -151.744907 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -49.223 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: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -486.947650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.947650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.748689 (E_RNA) where: Base-Base interactions energy: -356.436 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.573 local terms energy: -134.739869 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -474.376224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.376224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.733391 (E_RNA) where: Base-Base interactions energy: -357.771 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.305 local terms energy: -120.550381 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -609.829397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.829397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027958 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.001 local terms energy: -168.033613 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -603.917439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.917439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.220094 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.006 local terms energy: -168.699525 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -586.375654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.375654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704233 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.122 local terms energy: -153.183010 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -574.623763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780303 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.001 local terms energy: -149.163679 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -577.739365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.739365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980455 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.001 local terms energy: -152.151138 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -579.256562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.256562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.516667 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.046 local terms energy: -162.961951 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -565.219014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.219014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490184 (E_RNA) where: Base-Base interactions energy: -420.603 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.005 local terms energy: -144.882328 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -552.450266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.746136 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.218 local terms energy: -142.728686 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -486.598617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.598617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.583178 (E_RNA) where: Base-Base interactions energy: -365.384 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.627 local terms energy: -121.573122 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -478.079376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.079376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.433001 (E_RNA) where: Base-Base interactions energy: -360.392 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.142 local terms energy: -118.898992 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -607.233819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386470 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -177.264 Base-Backbone interact. energy: -0.003 local terms energy: -158.320658 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.558 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -608.106593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.106593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.453158 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.123 local terms energy: -174.129371 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -598.525055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.525055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630131 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.001 local terms energy: -155.013780 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -52.715 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -568.972973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039875 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.007 local terms energy: -145.381057 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -46.994 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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -574.558296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854838 (E_RNA) where: Base-Base interactions energy: -429.655 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.157 local terms energy: -145.042824 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -46.337 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -573.335139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739885 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.000 local terms energy: -151.736446 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -562.191669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.191669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332413 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.001 local terms energy: -142.843186 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -548.616590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.616590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.123338 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.017 local terms energy: -135.531316 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -508.098272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.098272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.217797 (E_RNA) where: Base-Base interactions energy: -364.797 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.512 local terms energy: -144.908873 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -486.295965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.295965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.846342 (E_RNA) where: Base-Base interactions energy: -358.430 where: short stacking energy: -141.918 Base-Backbone interact. energy: 4.408 local terms energy: -135.824221 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -38.522 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: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -612.528953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.528953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.668312 (E_RNA) where: Base-Base interactions energy: -444.267 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.002 local terms energy: -168.399312 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -604.355037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740144 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.212 local terms energy: -163.752949 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.962 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -590.027374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.027374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.359216 (E_RNA) where: Base-Base interactions energy: -440.385 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.002 local terms energy: -149.972517 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -595.097761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728977 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.004 local terms energy: -157.319212 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -51.342 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -582.146701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513803 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.340 local terms energy: -159.779826 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -577.094115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.094115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.253148 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.649 local terms energy: -155.191537 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -557.671967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.076832 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.002 local terms energy: -137.874102 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -565.353516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.460100 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.016 local terms energy: -149.937118 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.768 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: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -489.836677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.836677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.822506 (E_RNA) where: Base-Base interactions energy: -374.008 where: short stacking energy: -130.191 Base-Backbone interact. energy: -0.582 local terms energy: -116.232381 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -40.272 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: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -483.131388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.131388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.255582 (E_RNA) where: Base-Base interactions energy: -363.651 where: short stacking energy: -133.349 Base-Backbone interact. energy: -0.143 local terms energy: -123.462048 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -597.415682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.415682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.522306 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.003 local terms energy: -151.060321 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -50.437 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: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -597.880583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.212033 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.004 local terms energy: -168.125268 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.344 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -595.339514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450790 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -164.135 Base-Backbone interact. energy: 0.426 local terms energy: -160.219434 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -596.275894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.275894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.612068 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.281 local terms energy: -165.451890 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -582.053239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.053239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139233 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.614 local terms energy: -163.237352 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -51.088 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: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -574.623604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995827 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.003 local terms energy: -147.013550 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -50.840 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -569.095259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.095259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.488266 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.049 local terms energy: -148.082358 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -48.760 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -566.612837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919546 (E_RNA) where: Base-Base interactions energy: -410.651 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.004 local terms energy: -156.264230 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.841 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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -495.317074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.317074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.039645 (E_RNA) where: Base-Base interactions energy: -355.022 where: short stacking energy: -130.937 Base-Backbone interact. energy: -0.330 local terms energy: -142.688207 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -499.644690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.644690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.489184 (E_RNA) where: Base-Base interactions energy: -366.087 where: short stacking energy: -134.908 Base-Backbone interact. energy: -2.216 local terms energy: -132.186519 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -607.651715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.651715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.780516 (E_RNA) where: Base-Base interactions energy: -453.207 where: short stacking energy: -179.513 Base-Backbone interact. energy: -0.001 local terms energy: -154.572664 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -596.619320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791689 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.366 local terms energy: -155.065324 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.672 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.994100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.994100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.291785 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.002 local terms energy: -162.383995 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -591.210099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.210099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329659 (E_RNA) where: Base-Base interactions energy: -441.927 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.046 local terms energy: -149.931715 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -584.198008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721783 (E_RNA) where: Base-Base interactions energy: -430.089 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.000 local terms energy: -154.632621 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -577.568994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983288 (E_RNA) where: Base-Base interactions energy: -419.577 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.002 local terms energy: -158.404301 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -47.650 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -563.178103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.178103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538559 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.043 local terms energy: -148.863645 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -570.744715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.038536 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.000 local terms energy: -153.371618 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -511.611241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.611241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.162615 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.315 local terms energy: -127.090280 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -492.794174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.794174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.265249 (E_RNA) where: Base-Base interactions energy: -375.161 where: short stacking energy: -139.610 Base-Backbone interact. energy: 1.506 local terms energy: -120.610289 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 1.471 (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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -611.066446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.066446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.108648 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.000 local terms energy: -169.211719 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -591.723421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.723421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.912288 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.007 local terms energy: -163.176416 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -591.192856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.683503 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.278 local terms energy: -154.365352 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.561 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -586.035128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.221083 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.001 local terms energy: -155.690671 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -575.552007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.552007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924377 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.005 local terms energy: -157.791521 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.172 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: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -572.731338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.069102 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.009 local terms energy: -159.633453 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -565.209239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.209239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.478564 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.007 local terms energy: -144.442857 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -510.501711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.501711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.973239 (E_RNA) where: Base-Base interactions energy: -380.748 where: short stacking energy: -139.590 Base-Backbone interact. energy: -1.483 local terms energy: -128.742058 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -41.501 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: 131 Temperature: 1.300000 Total energy: -550.044798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.680460 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.017 local terms energy: -149.077526 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -458.256473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.256473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.991204 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -126.118 Base-Backbone interact. energy: -0.642 local terms energy: -119.800881 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -613.632240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.632240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.075422 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.010 local terms energy: -171.368136 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -52.546 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -595.998294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.998294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100692 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.004 local terms energy: -159.330467 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.427 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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -595.993295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.993295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.054271 (E_RNA) where: Base-Base interactions energy: -443.545 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.003 local terms energy: -152.505998 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -584.601234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.601234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709130 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.002 local terms energy: -159.191253 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -587.789185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.863753 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.046 local terms energy: -157.774543 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -51.733 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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -576.447642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.447642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826690 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.124 local terms energy: -158.275597 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -564.380575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.380575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927032 (E_RNA) where: Base-Base interactions energy: -426.904 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.003 local terms energy: -138.020466 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -45.695 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -506.145376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.219338 (E_RNA) where: Base-Base interactions energy: -385.512 where: short stacking energy: -149.940 Base-Backbone interact. energy: 1.024 local terms energy: -122.731542 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -39.415 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: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -558.166929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868625 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.015 local terms energy: -155.134291 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -50.510 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: 132 Temperature: 1.350000 Total energy: -485.015692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.015692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.788041 (E_RNA) where: Base-Base interactions energy: -362.023 where: short stacking energy: -130.979 Base-Backbone interact. energy: -0.137 local terms energy: -126.628557 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -615.576968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.576968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.694827 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.001 local terms energy: -171.381645 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -51.311 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: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -599.756847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.136262 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.001 local terms energy: -168.776565 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -593.226643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.226643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671171 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -167.688 Base-Backbone interact. energy: 1.955 local terms energy: -158.061160 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -594.392325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.392325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724911 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.575 local terms energy: -161.249665 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -586.241146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801567 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.238 local terms energy: -155.865737 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -574.248160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531552 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -161.162 Base-Backbone interact. energy: 1.336 local terms energy: -154.437548 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.833 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -570.474090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726499 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.010 local terms energy: -150.375262 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -563.707293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377579 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -158.462 Base-Backbone interact. energy: 0.782 local terms energy: -147.772466 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.280 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: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -509.327972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.190801 (E_RNA) where: Base-Base interactions energy: -380.313 where: short stacking energy: -137.213 Base-Backbone interact. energy: 3.268 local terms energy: -134.146099 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -476.471875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.471875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.438774 (E_RNA) where: Base-Base interactions energy: -366.400 where: short stacking energy: -143.988 Base-Backbone interact. energy: -0.068 local terms energy: -118.971043 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 8.967 (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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -608.231154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.231154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.322358 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.001 local terms energy: -161.913615 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.600 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -610.382621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.382621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.543717 (E_RNA) where: Base-Base interactions energy: -441.853 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.000 local terms energy: -168.690909 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.413 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -591.328177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.488605 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.004 local terms energy: -164.332843 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -591.194679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.194679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494393 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.012 local terms energy: -151.980739 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.026 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -578.458186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.803843 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.128 local terms energy: -149.066927 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -47.520 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: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -584.253919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536767 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.006 local terms energy: -157.172599 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.426 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -561.126840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.325939 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.001 local terms energy: -137.401962 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -565.614357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.614357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800886 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.577 local terms energy: -138.200347 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -512.245632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.245632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.348970 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -148.130 Base-Backbone interact. energy: 0.721 local terms energy: -125.640364 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.551 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -496.840637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.840637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.026284 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -143.567 Base-Backbone interact. energy: 3.885 local terms energy: -125.635756 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 1.186 (S_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: 135 Temperature: 0.900000 Total energy: -610.482989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.482989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.509987 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.002 local terms energy: -172.515623 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -610.794819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.794819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.953061 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.000 local terms energy: -165.607439 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -51.060 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -596.477982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.477982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905432 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.003 local terms energy: -163.245686 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -592.242625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.242625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.472491 (E_RNA) where: Base-Base interactions energy: -446.793 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.000 local terms energy: -145.679108 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -47.020 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -575.617878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.740972 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.042 local terms energy: -146.336001 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -52.551 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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -573.166207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580491 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.289 local terms energy: -143.400242 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.850 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -565.318690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.318690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.021959 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.157 local terms energy: -148.431022 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -570.294415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619639 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.002 local terms energy: -148.634031 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -527.264529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.264529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.654700 (E_RNA) where: Base-Base interactions energy: -394.784 where: short stacking energy: -147.770 Base-Backbone interact. energy: 2.920 local terms energy: -137.896039 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -489.611520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.611520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.110297 (E_RNA) where: Base-Base interactions energy: -359.234 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.245 local terms energy: -132.631296 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -612.376514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.376514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.863989 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.000 local terms energy: -165.891151 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.071 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: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -604.196732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575885 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.000 local terms energy: -165.493628 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -51.360 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -599.889576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.176223 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.001 local terms energy: -163.253390 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -51.102 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: 136 Temperature: 1.050000 Total energy: -601.599278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.599278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899506 (E_RNA) where: Base-Base interactions energy: -437.604 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.001 local terms energy: -164.294061 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.449 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -589.801276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.912916 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.921 local terms energy: -164.890278 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -566.036467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.036467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224659 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.000 local terms energy: -143.098728 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -578.038216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488394 (E_RNA) where: Base-Base interactions energy: -421.485 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.016 local terms energy: -157.713856 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -569.723727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.115785 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.005 local terms energy: -150.625194 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -509.237694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.237694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.927896 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -146.072 Base-Backbone interact. energy: 1.202 local terms energy: -116.480071 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -510.521654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.521654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.555111 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.034 local terms energy: -127.687222 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -609.235306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.321318 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.001 local terms energy: -168.914786 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -604.492063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696251 (E_RNA) where: Base-Base interactions energy: -446.817 where: short stacking energy: -175.552 Base-Backbone interact. energy: -0.122 local terms energy: -158.049630 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -594.439125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.567482 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.002 local terms energy: -158.937644 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -585.500737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657269 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.001 local terms energy: -160.867753 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -589.594828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.594828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.722027 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.001 local terms energy: -156.869775 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -570.024985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418140 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.003 local terms energy: -146.682506 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -561.291542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504429 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.002 local terms energy: -144.143585 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -560.555932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.369186 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.016 local terms energy: -147.240175 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.251 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: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -501.215133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.215133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.572292 (E_RNA) where: Base-Base interactions energy: -383.032 where: short stacking energy: -142.695 Base-Backbone interact. energy: -0.284 local terms energy: -118.256840 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -41.821 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -520.725893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.725893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.974870 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.001 local terms energy: -122.715802 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -606.493245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.493245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.700063 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.002 local terms energy: -164.941226 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -602.162444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.162444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.400839 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.001 local terms energy: -166.409955 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -592.377958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658287 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.008 local terms energy: -157.095251 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -593.263087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.263087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502664 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.001 local terms energy: -157.360950 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -51.358 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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -584.854914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.235236 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.046 local terms energy: -154.240029 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -575.687052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.977115 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.001 local terms energy: -155.895920 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.615 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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -571.566110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197192 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.019 local terms energy: -145.303524 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -562.350623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.734990 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -156.941 Base-Backbone interact. energy: 3.796 local terms energy: -149.439479 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -550.728064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.374079 (E_RNA) where: Base-Base interactions energy: -418.982 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.007 local terms energy: -132.577242 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -497.872449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.872449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.648727 (E_RNA) where: Base-Base interactions energy: -379.532 where: short stacking energy: -142.726 Base-Backbone interact. energy: 1.486 local terms energy: -120.602592 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -38.576 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -609.791257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.791257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.040123 (E_RNA) where: Base-Base interactions energy: -448.233 where: short stacking energy: -176.179 Base-Backbone interact. energy: -0.280 local terms energy: -161.527422 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -606.157971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435866 (E_RNA) where: Base-Base interactions energy: -441.138 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.004 local terms energy: -165.293931 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -595.538444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723639 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.003 local terms energy: -160.334986 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -594.015858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.015858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149024 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.279 local terms energy: -158.122694 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -581.243545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.243545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.590739 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.051 local terms energy: -151.879237 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -49.046 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -575.460990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.948806 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.002 local terms energy: -153.480591 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -562.341935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.341935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579384 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -157.134 Base-Backbone interact. energy: 0.249 local terms energy: -152.831354 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -48.077 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -566.682574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.248941 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.001 local terms energy: -142.348662 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -546.879202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.879202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.253833 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.029 local terms energy: -143.241473 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.013 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: 139 Temperature: 1.350000 Total energy: -494.531639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.531639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.451256 (E_RNA) where: Base-Base interactions energy: -372.717 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.102 local terms energy: -122.631559 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -37.448 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -608.466663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.466663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.556194 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.000 local terms energy: -169.000340 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.085 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -602.193256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.535516 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.211 local terms energy: -164.293823 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -51.918 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: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -593.259045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487592 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.002 local terms energy: -154.775707 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -47.521 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -594.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659261 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.001 local terms energy: -163.827053 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.832 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: 140 Temperature: 1.100000 Total energy: -584.088392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246837 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.001 local terms energy: -155.443904 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -584.943919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121631 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.002 local terms energy: -148.153359 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -581.477206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.477206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751061 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.001 local terms energy: -150.863634 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -566.055471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.055471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.489006 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.124 local terms energy: -143.830186 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -47.073 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: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -558.225181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.225181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689234 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.006 local terms energy: -147.314098 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.965 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: 140 Temperature: 1.350000 Total energy: -493.249519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.249519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.689984 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -137.545 Base-Backbone interact. energy: 2.071 local terms energy: -119.415158 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -38.317 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -609.920815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.920815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.185359 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.125 local terms energy: -174.226391 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -600.416217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540716 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.003 local terms energy: -156.168190 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -595.472017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.703793 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.001 local terms energy: -166.766234 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -588.812411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.812411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149881 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.001 local terms energy: -158.579592 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -578.800166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.800166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030764 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.239 local terms energy: -155.657713 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -48.430 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: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -575.455598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.455598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668076 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.123 local terms energy: -146.816730 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -579.329023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664623 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.000 local terms energy: -148.223788 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -549.116428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.116428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724487 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.005 local terms energy: -146.522765 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -550.564290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.564290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319060 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.072 local terms energy: -144.092026 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -495.098866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.098866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.754670 (E_RNA) where: Base-Base interactions energy: -368.010 where: short stacking energy: -134.491 Base-Backbone interact. energy: 2.202 local terms energy: -129.946841 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -38.873 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -601.199018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.199018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378987 (E_RNA) where: Base-Base interactions energy: -445.822 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.003 local terms energy: -155.553930 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.928 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: 142 Temperature: 0.950000 Total energy: -588.110429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.110429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385295 (E_RNA) where: Base-Base interactions energy: -431.279 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.007 local terms energy: -157.099829 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -47.398 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -594.879894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.879894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.297998 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.158 local terms energy: -158.834552 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.701 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -592.980324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306178 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -162.188307 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -582.740923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.740923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.991374 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.013 local terms energy: -150.954948 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -569.590958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965742 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.213 local terms energy: -144.520176 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -571.730199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347675 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.290 local terms energy: -152.898451 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -550.358793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.358793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.663477 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.024 local terms energy: -140.097420 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -549.021032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080862 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.032 local terms energy: -152.091950 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -472.474580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.474580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.876502 (E_RNA) where: Base-Base interactions energy: -363.864 where: short stacking energy: -134.637 Base-Backbone interact. energy: 1.073 local terms energy: -111.085809 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -606.170436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.170436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.273495 (E_RNA) where: Base-Base interactions energy: -444.391 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.086 local terms energy: -162.095570 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -607.924840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.924840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.012586 (E_RNA) where: Base-Base interactions energy: -445.769 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.000 local terms energy: -162.243475 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -586.074403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226944 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.005 local terms energy: -155.342893 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -589.780473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.863507 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.002 local terms energy: -153.863806 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -592.218288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.218288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.458056 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -162.279517 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -573.974469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.974469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313397 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.001 local terms energy: -153.924978 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -577.254142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298373 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.002 local terms energy: -151.228698 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.437 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -547.892236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.313838 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.518 local terms energy: -140.566851 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -538.935331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.935331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703924 (E_RNA) where: Base-Base interactions energy: -417.259 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.131 local terms energy: -125.967299 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -480.320966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.320966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.338831 (E_RNA) where: Base-Base interactions energy: -373.143 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.231 local terms energy: -110.965003 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -612.245578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.245578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.370463 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.000 local terms energy: -169.362951 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -608.587072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.587072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.788603 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.004 local terms energy: -165.041229 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -599.431948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.505243 (E_RNA) where: Base-Base interactions energy: -432.882 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.007 local terms energy: -166.616346 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -582.510882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560740 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.008 local terms energy: -144.259021 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -591.757917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103100 (E_RNA) where: Base-Base interactions energy: -436.725 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.127 local terms energy: -155.477167 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -580.111325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.111325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468913 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.000 local terms energy: -151.477766 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -557.548980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365129 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.007 local terms energy: -136.259246 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -565.527072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.527072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050900 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.003 local terms energy: -140.770815 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -540.885427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.885427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583487 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.053 local terms energy: -144.625739 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -463.052960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.052960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.340668 (E_RNA) where: Base-Base interactions energy: -361.932 where: short stacking energy: -128.338 Base-Backbone interact. energy: -0.461 local terms energy: -101.947144 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -606.922746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.922746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.088974 (E_RNA) where: Base-Base interactions energy: -448.850 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.001 local terms energy: -158.238104 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.974 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -610.429880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.429880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.715773 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.001 local terms energy: -167.123537 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -49.503 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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -597.009164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.009164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.301690 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -161.447441 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -593.570784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.682974 (E_RNA) where: Base-Base interactions energy: -434.361 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.122 local terms energy: -159.200291 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -48.004 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -570.569602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650934 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.004 local terms energy: -156.341299 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -581.395255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.395255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.682802 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.291 local terms energy: -154.461631 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -549.533978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.533978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104964 (E_RNA) where: Base-Base interactions energy: -410.815 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.528 local terms energy: -139.975112 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -563.225867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.225867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.513276 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.002 local terms energy: -133.242241 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -535.318001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.318001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.577046 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.032 local terms energy: -128.669652 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -470.893469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.893469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.199624 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -134.570 Base-Backbone interact. energy: -0.825 local terms energy: -119.750395 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -611.766670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.004451 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.041 local terms energy: -172.257042 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -52.824 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -612.428104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.428104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950103 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.001 local terms energy: -171.385068 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -51.140 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: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -591.462326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.462326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554317 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.001 local terms energy: -153.779187 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -588.657898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.657898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884648 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.002 local terms energy: -156.563418 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -591.387391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.387391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430006 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.001 local terms energy: -156.943855 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -51.962 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -566.991985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.991985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.501717 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.008 local terms energy: -148.413917 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -560.598815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.598815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951833 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.004 local terms energy: -139.946849 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -48.914 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -551.303239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.303239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.622700 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.004 local terms energy: -137.497612 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -525.388433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.388433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.550689 (E_RNA) where: Base-Base interactions energy: -396.891 where: short stacking energy: -148.578 Base-Backbone interact. energy: 0.010 local terms energy: -128.669076 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -42.847 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -485.128298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.128298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.748817 (E_RNA) where: Base-Base interactions energy: -356.331 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.793 local terms energy: -129.625475 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -606.818594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.015672 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -174.571 Base-Backbone interact. energy: -0.001 local terms energy: -161.996974 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -600.974470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.974470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031949 (E_RNA) where: Base-Base interactions energy: -444.601 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.165 local terms energy: -156.740643 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -596.880509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.880509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033047 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.001 local terms energy: -156.534810 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -591.781935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.781935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083716 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.002 local terms energy: -161.319245 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -577.019275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.019275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.432128 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.005 local terms energy: -159.395137 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -575.931391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.931391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.219449 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.128 local terms energy: -163.701913 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -566.945407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.945407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580501 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.280 local terms energy: -152.980084 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -540.541920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.541920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073998 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.114 local terms energy: -145.194977 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -555.510155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.510155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.772493 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.001 local terms energy: -145.834164 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -490.920495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.920495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.478432 (E_RNA) where: Base-Base interactions energy: -368.643 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.238 local terms energy: -122.597295 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -605.296443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.296443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.588019 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.000 local terms energy: -167.718628 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.292 (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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -606.112014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282411 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.043 local terms energy: -160.692889 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -597.913105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488043 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -172.519 Base-Backbone interact. energy: -0.042 local terms energy: -160.256763 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -596.677479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.677479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788824 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.002 local terms energy: -158.053095 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -590.707545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.040410 (E_RNA) where: Base-Base interactions energy: -433.095 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.005 local terms energy: -157.939806 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -580.685526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968017 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.001 local terms energy: -148.563483 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.863 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -553.171871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.171871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466995 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.225 local terms energy: -141.277410 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -550.183808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.183808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.535349 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.001 local terms energy: -145.846161 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.696 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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -544.439162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.439162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.762230 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.001 local terms energy: -138.425906 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -46.802 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -487.213252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.213252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.002352 (E_RNA) where: Base-Base interactions energy: -366.520 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.593 local terms energy: -120.889785 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -619.361295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.361295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.437906 (E_RNA) where: Base-Base interactions energy: -451.332 where: short stacking energy: -178.056 Base-Backbone interact. energy: -0.001 local terms energy: -168.104336 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.909 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -605.333801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.333801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.903994 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.006 local terms energy: -170.008195 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.393 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: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -606.959206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.959206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.053355 (E_RNA) where: Base-Base interactions energy: -449.727 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.001 local terms energy: -157.325131 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -595.368455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721569 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.000 local terms energy: -155.689470 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -584.648921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.648921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956383 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.008 local terms energy: -150.917076 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -49.340 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -564.585522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008805 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.007 local terms energy: -145.027462 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -581.187703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.187703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542874 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.243 local terms energy: -155.823232 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.711 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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -563.241889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.390061 (E_RNA) where: Base-Base interactions energy: -420.040 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.004 local terms energy: -143.345903 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -539.954117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.058149 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.005 local terms energy: -136.341777 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -48.959 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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -481.177844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.177844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.472725 (E_RNA) where: Base-Base interactions energy: -368.561 where: short stacking energy: -142.098 Base-Backbone interact. energy: 1.381 local terms energy: -119.292727 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 5.295 (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: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -615.355635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.355635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.594179 (E_RNA) where: Base-Base interactions energy: -447.431 where: short stacking energy: -177.334 Base-Backbone interact. energy: -0.000 local terms energy: -168.162380 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -609.350459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.350459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.442364 (E_RNA) where: Base-Base interactions energy: -444.838 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.603681 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -605.167880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.167880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535638 (E_RNA) where: Base-Base interactions energy: -446.576 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.000 local terms energy: -159.632575 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -592.083288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209091 (E_RNA) where: Base-Base interactions energy: -441.861 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.002 local terms energy: -150.346511 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.489 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -580.492057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.851257 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.001 local terms energy: -150.880508 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -51.474 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -556.419056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.728705 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.053 local terms energy: -148.927204 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -569.872887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235420 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.001 local terms energy: -150.746651 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -568.517676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657343 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.002 local terms energy: -146.563955 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -494.800509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.800509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.406123 (E_RNA) where: Base-Base interactions energy: -365.729 where: short stacking energy: -133.490 Base-Backbone interact. energy: -0.513 local terms energy: -129.164130 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -541.707469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.707469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.920242 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -148.093 Base-Backbone interact. energy: -0.001 local terms energy: -144.321271 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -610.601522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.601522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.036501 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.004 local terms energy: -169.160280 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -51.659 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -608.299834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.299834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.494778 (E_RNA) where: Base-Base interactions energy: -443.830 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.000 local terms energy: -164.664415 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.998 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -594.540161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.540161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753651 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.290 local terms energy: -160.909788 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -591.825878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.161307 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.044 local terms energy: -160.729592 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -588.524365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.524365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743450 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.043 local terms energy: -157.157062 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -574.416232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483048 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.241 local terms energy: -154.295684 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.818 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -540.137580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.137580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725062 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.096 local terms energy: -135.136049 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -570.876517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.876517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123005 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.001 local terms energy: -136.013662 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -496.553058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.553058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.455448 (E_RNA) where: Base-Base interactions energy: -364.563 where: short stacking energy: -139.552 Base-Backbone interact. energy: 1.860 local terms energy: -134.752408 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -39.170 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -553.092620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.381868 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.003 local terms energy: -132.784663 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -47.014 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: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -606.177153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.399889 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.001 local terms energy: -159.554825 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.525 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: 152 Temperature: 0.950000 Total energy: -613.228510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.228510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.870587 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.000 local terms energy: -170.507779 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -609.160773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.160773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.189627 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.002 local terms energy: -162.942301 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -588.954391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.179407 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.004 local terms energy: -151.876145 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.384 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -580.099292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.853780 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.001 local terms energy: -151.175006 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -584.182304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.182304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.253301 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.042 local terms energy: -163.096376 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -570.447771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.447771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.326465 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.013 local terms energy: -161.270869 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -548.144792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.380475 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.015 local terms energy: -136.482991 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -544.511609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.511609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.032854 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.004 local terms energy: -123.246908 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -499.231723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.231723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.364424 (E_RNA) where: Base-Base interactions energy: -371.837 where: short stacking energy: -137.893 Base-Backbone interact. energy: 0.187 local terms energy: -131.714874 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 4.133 (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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -607.961669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.961669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.205522 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.000 local terms energy: -170.688028 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.324 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -609.377063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.377063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467094 (E_RNA) where: Base-Base interactions energy: -449.931 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.000 local terms energy: -159.536139 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.446 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -595.726202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.726202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.867970 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.000 local terms energy: -156.170567 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.556 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: 153 Temperature: 1.050000 Total energy: -586.534046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.534046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.920672 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.127 local terms energy: -156.045899 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -588.806735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.177105 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.000 local terms energy: -159.207833 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -578.558192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837161 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.629 local terms energy: -164.654622 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -569.431858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766926 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.005 local terms energy: -140.193352 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -557.956767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.786201 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.001 local terms energy: -144.750797 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -552.215743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.215743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539787 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.241 local terms energy: -139.453133 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -500.424704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.424704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.737871 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -139.530 Base-Backbone interact. energy: -0.481 local terms energy: -118.376538 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -35.231 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -614.228119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.228119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.265842 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.002 local terms energy: -171.723828 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -604.967054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.313905 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.000 local terms energy: -166.367237 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -605.463413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.463413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780110 (E_RNA) where: Base-Base interactions energy: -445.977 where: short stacking energy: -177.898 Base-Backbone interact. energy: -0.003 local terms energy: -159.800351 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -51.955 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: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -578.220489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331996 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.008 local terms energy: -144.260803 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.220 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -597.045440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.045440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119130 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.001 local terms energy: -158.773858 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.248 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: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -570.551242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.551242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.790264 (E_RNA) where: Base-Base interactions energy: -429.961 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.003 local terms energy: -140.826670 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -45.071 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -579.129837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176198 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.001 local terms energy: -154.846391 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -47.963 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: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -574.866587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.054065 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.007 local terms energy: -149.529905 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -554.847281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.847281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.219172 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -153.126 Base-Backbone interact. energy: 0.158 local terms energy: -144.879036 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.372 (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: 154 Temperature: 1.350000 Total energy: -494.736974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.736974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.971218 (E_RNA) where: Base-Base interactions energy: -360.842 where: short stacking energy: -138.933 Base-Backbone interact. energy: -1.055 local terms energy: -134.074372 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -39.184 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: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -606.131969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.131969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.395052 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.001 local terms energy: -166.388689 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -604.502165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.678401 (E_RNA) where: Base-Base interactions energy: -447.231 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.198 local terms energy: -158.724254 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -587.040271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.238817 (E_RNA) where: Base-Base interactions energy: -426.316 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.003 local terms energy: -161.560948 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -581.520076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.828079 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.000 local terms energy: -166.673782 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.770 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -585.671291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.836638 (E_RNA) where: Base-Base interactions energy: -427.590 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.001 local terms energy: -158.246281 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -577.801436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078595 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.003 local terms energy: -147.522819 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -566.249073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.325219 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.003 local terms energy: -141.547374 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -45.793 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: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -566.122420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.122420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.573853 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.000 local terms energy: -147.743643 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -539.035932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.035932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.620202 (E_RNA) where: Base-Base interactions energy: -407.801 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.025 local terms energy: -131.794073 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -479.224079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.224079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107923 (E_RNA) where: Base-Base interactions energy: -356.629 where: short stacking energy: -135.804 Base-Backbone interact. energy: -0.923 local terms energy: -126.555786 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -609.189708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.189708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.224392 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.002 local terms energy: -168.216928 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.811 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -608.231372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.231372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674381 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.001 local terms energy: -169.387907 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.461 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: 156 Temperature: 1.000000 Total energy: -599.740220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421710 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.005 local terms energy: -164.597167 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.679 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -584.458296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.458296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.674835 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.131 local terms energy: -157.338425 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -588.946975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.946975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966469 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.002 local terms energy: -159.843962 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -585.701472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977462 (E_RNA) where: Base-Base interactions energy: -438.640 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.001 local terms energy: -147.336287 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.988 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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -571.369416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.369416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.938920 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.001 local terms energy: -140.848361 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -558.816450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312839 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.047 local terms energy: -153.372487 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -540.758528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.758528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.263052 (E_RNA) where: Base-Base interactions energy: -397.800 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.217 local terms energy: -143.246045 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -46.079 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -512.627920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.627920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.451345 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -141.233 Base-Backbone interact. energy: -1.515 local terms energy: -135.627500 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.903557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.983891 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.041 local terms energy: -169.073850 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -597.839687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912097 (E_RNA) where: Base-Base interactions energy: -435.235 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.001 local terms energy: -162.676144 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -596.409121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.409121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.896448 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.013 local terms energy: -158.189977 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.852 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: 157 Temperature: 1.050000 Total energy: -593.181256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.181256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847138 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.000 local terms energy: -165.815846 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -51.151 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -575.766857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.290639 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.031 local terms energy: -156.433252 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -587.131373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489051 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.042 local terms energy: -160.868215 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -568.042642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.042642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440084 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.000 local terms energy: -155.637759 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -553.886948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.886948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304985 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.003 local terms energy: -144.028681 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -552.494326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.822887 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.002 local terms energy: -140.318335 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -489.016615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.016615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.475015 (E_RNA) where: Base-Base interactions energy: -353.728 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.600 local terms energy: -139.147507 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -603.859491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.044774 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.003 local terms energy: -167.510588 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.225 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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -609.407508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.407508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588596 (E_RNA) where: Base-Base interactions energy: -446.356 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.006 local terms energy: -163.226702 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -48.144 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -601.943013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.943013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.158686 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.000 local terms energy: -159.697324 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -52.428 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: 158 Temperature: 1.050000 Total energy: -592.968651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.968651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309967 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.002 local terms energy: -156.039566 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -583.258712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.258712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.690991 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.007 local terms energy: -143.248970 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -563.864395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.864395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.490928 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.001 local terms energy: -150.639168 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -49.092 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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -571.807162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.807162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992017 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.631 local terms energy: -142.631196 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -564.213835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.213835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.757165 (E_RNA) where: Base-Base interactions energy: -419.309 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.004 local terms energy: -145.444803 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -541.018006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.018006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.910190 (E_RNA) where: Base-Base interactions energy: -390.895 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.000 local terms energy: -151.015311 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -490.439855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.439855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.596681 (E_RNA) where: Base-Base interactions energy: -368.283 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.119 local terms energy: -124.194795 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 2.157 (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: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -610.116561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.116561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.238217 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.000 local terms energy: -166.003967 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -51.024 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -607.329298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.544786 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.301 local terms energy: -168.163970 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -601.720906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.720906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795065 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.046 local terms energy: -162.140551 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -583.823781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.991594 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.002 local terms energy: -153.182514 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -579.217025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.650794 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.005 local terms energy: -159.254719 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -587.692651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.692651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.156262 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.047 local terms energy: -159.706816 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -561.191115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.191115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.449839 (E_RNA) where: Base-Base interactions energy: -422.742 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.041 local terms energy: -138.666601 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -553.696949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.696949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213447 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.006 local terms energy: -139.752792 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -46.054 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -555.625734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.625734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.824166 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.006 local terms energy: -134.230344 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -48.283 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -486.334309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.162710 (E_RNA) where: Base-Base interactions energy: -357.507 where: short stacking energy: -125.987 Base-Backbone interact. energy: 1.342 local terms energy: -130.997762 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -613.395772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.395772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.589155 (E_RNA) where: Base-Base interactions energy: -442.774 where: short stacking energy: -173.115 Base-Backbone interact. energy: -0.001 local terms energy: -170.814508 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -51.274 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -607.683970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.683970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901647 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.002 local terms energy: -166.877266 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -596.985963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.985963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253642 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.001 local terms energy: -166.254025 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -598.580388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.580388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950447 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.006 local terms energy: -160.314997 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -51.727 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -580.968996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609450 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.123 local terms energy: -165.330444 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -574.425306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.425306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.498203 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.019 local terms energy: -152.389988 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -562.278186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.278186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.292710 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -156.542 Base-Backbone interact. energy: 0.168 local terms energy: -145.639162 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -50.376 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -568.406128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.406128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.949218 (E_RNA) where: Base-Base interactions energy: -413.632 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.126 local terms energy: -155.191382 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -552.018014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.018014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305613 (E_RNA) where: Base-Base interactions energy: -414.385 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.424 local terms energy: -137.496761 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -506.581134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.581134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.172973 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -143.182 Base-Backbone interact. energy: 1.527 local terms energy: -120.213985 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -41.814 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: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -608.794081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.794081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.008773 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.244 local terms energy: -169.598658 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -602.475125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.475125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687651 (E_RNA) where: Base-Base interactions energy: -435.404 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.007 local terms energy: -167.276287 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -51.505 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: 161 Temperature: 1.000000 Total energy: -592.437241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590327 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.002 local terms energy: -152.124994 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -592.452004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.452004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777525 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.001 local terms energy: -152.650935 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -582.811129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339692 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.002 local terms energy: -156.764189 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -558.672133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.672133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065657 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.063 local terms energy: -148.533997 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -46.602 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -568.268543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432756 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.001 local terms energy: -147.923106 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.500 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: 161 Temperature: 1.250000 Total energy: -553.278769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.278769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.525977 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.325 local terms energy: -136.091325 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -558.832183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.257354 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.005 local terms energy: -146.297817 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -484.417826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.417826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103688 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -132.686 Base-Backbone interact. energy: 4.175 local terms energy: -124.349519 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -614.056750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.056750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.129399 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.001 local terms energy: -170.509582 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.665 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: 162 Temperature: 0.950000 Total energy: -607.288224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.288224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.370771 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.041 local terms energy: -169.035534 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -52.489 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -595.891741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.989790 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.007 local terms energy: -160.706676 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.435 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -577.358610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807036 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.398 local terms energy: -152.045903 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -580.713874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824083 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.007 local terms energy: -152.001945 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -559.980250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.870323 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.576 local terms energy: -151.321402 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -560.608927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.834370 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.005 local terms energy: -143.937289 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -562.240112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.240112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.254646 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.044 local terms energy: -144.646379 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -565.646985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.080167 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.001 local terms energy: -147.176751 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -46.987 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: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -477.766142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.766142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.193589 (E_RNA) where: Base-Base interactions energy: -359.849 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.398 local terms energy: -121.946090 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -614.410399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.410399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.748456 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.000 local terms energy: -169.161500 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.867 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -609.451675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.451675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.639922 (E_RNA) where: Base-Base interactions energy: -444.099 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.004 local terms energy: -165.537538 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -600.172965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526825 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.055 local terms energy: -167.552201 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.849 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -587.026738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.026738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493639 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.239 local terms energy: -160.729123 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -576.008037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584941 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.018 local terms energy: -149.656927 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -567.512329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469284 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -166.311 Base-Backbone interact. energy: 1.232 local terms energy: -148.110820 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -549.649916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.649916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390876 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.043 local terms energy: -134.776455 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -562.764488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.764488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150522 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.149 local terms energy: -159.563314 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -564.218394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.218394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614942 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.005 local terms energy: -140.813385 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -500.603726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.603726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.336298 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -139.494 Base-Backbone interact. energy: -1.456 local terms energy: -128.790295 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -614.616790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.616790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.809248 (E_RNA) where: Base-Base interactions energy: -446.409 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.001 local terms energy: -168.399538 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -53.479 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -605.255656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.255656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.329404 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.003 local terms energy: -162.737129 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.316 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: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -596.914739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.914739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419012 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.005 local terms energy: -158.138861 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.418 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -579.823939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.823939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663494 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.065 local terms energy: -161.542523 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.961 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: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -582.455230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.455230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.744071 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.003 local terms energy: -156.202559 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -580.526940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124448 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.158 local terms energy: -149.149824 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.350 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -565.938453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.938453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.503033 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.281 local terms energy: -143.323720 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -543.845071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.845071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.278104 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.000 local terms energy: -139.306207 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -509.958496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.958496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.631417 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -144.239 Base-Backbone interact. energy: 1.775 local terms energy: -137.931264 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -43.311 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -555.568508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.568508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847385 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.124 local terms energy: -144.429465 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -49.642 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: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -613.013539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.013539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.268882 (E_RNA) where: Base-Base interactions energy: -443.928 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.004 local terms energy: -169.337031 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -53.084 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: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -605.078616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417929 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.002 local terms energy: -161.978502 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.818 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -606.320109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.320109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.707358 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.002 local terms energy: -167.648767 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -580.887716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.887716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.200602 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.002 local terms energy: -148.006862 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -49.042 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -583.918964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.918964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107341 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.000 local terms energy: -155.041652 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -573.616272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.616272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925750 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.004 local terms energy: -137.681659 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -576.133291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.133291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571659 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.166 local terms energy: -153.976119 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -543.345596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.345596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.763855 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.923 local terms energy: -132.502504 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -519.887008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.887008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.378273 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -142.658 Base-Backbone interact. energy: 2.903 local terms energy: -132.806919 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -38.672 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -538.405584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.088689 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.002 local terms energy: -130.891112 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.461558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.461558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.705816 (E_RNA) where: Base-Base interactions energy: -446.610 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.009 local terms energy: -165.475706 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -603.642141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.642141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706035 (E_RNA) where: Base-Base interactions energy: -443.984 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.001 local terms energy: -159.720658 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -604.159536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.159536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565856 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.043 local terms energy: -160.153692 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -585.518330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775393 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.021 local terms energy: -152.025952 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -576.754512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.387725 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.003 local terms energy: -138.200337 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -47.091 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -583.181804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462504 (E_RNA) where: Base-Base interactions energy: -434.851 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.005 local terms energy: -149.235114 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -572.374192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.374192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.761294 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -164.588 Base-Backbone interact. energy: 0.590 local terms energy: -147.220313 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -550.827805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463354 (E_RNA) where: Base-Base interactions energy: -410.603 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.159 local terms energy: -140.701745 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -575.818841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.557257 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.007 local terms energy: -157.788219 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -484.771852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.771852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.940045 (E_RNA) where: Base-Base interactions energy: -362.209 where: short stacking energy: -131.033 Base-Backbone interact. energy: 0.886 local terms energy: -125.616508 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 2.168 (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: 167 Temperature: 0.900000 Total energy: -617.310670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.310670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.467302 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.002 local terms energy: -174.386320 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -601.460919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.460919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.559757 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.009 local terms energy: -168.133927 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -51.870 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -596.187218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630523 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.001 local terms energy: -161.532572 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.326 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: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -585.317402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618286 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.001 local terms energy: -156.691469 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -584.687152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083161 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.156 local terms energy: -158.363507 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -575.370460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.370460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748164 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.123 local terms energy: -158.566787 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -578.102394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160178 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.002 local terms energy: -148.322153 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -568.033111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.033111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450426 (E_RNA) where: Base-Base interactions energy: -420.903 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.001 local terms energy: -147.545888 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -50.676 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -537.926746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.926746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.167212 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.012 local terms energy: -133.938197 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -488.225273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.225273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.254072 (E_RNA) where: Base-Base interactions energy: -364.433 where: short stacking energy: -133.712 Base-Backbone interact. energy: -1.334 local terms energy: -125.487423 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -616.578422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.578422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.671606 (E_RNA) where: Base-Base interactions energy: -445.315 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.000 local terms energy: -171.356611 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -52.530 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: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -596.054666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112254 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.001 local terms energy: -167.464206 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -49.682 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -596.571484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.571484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.695355 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.000 local terms energy: -163.970750 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.138 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: 168 Temperature: 1.050000 Total energy: -584.963798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.963798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343037 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.001 local terms energy: -153.654285 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -574.260148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.260148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.835091 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.016 local terms energy: -150.288730 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -571.896855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.896855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081930 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.004 local terms energy: -145.709436 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -47.114 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -558.266549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711238 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.124 local terms energy: -131.825877 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.851 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: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -573.434389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.434389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.628879 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.002 local terms energy: -146.487031 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.832 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: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -543.681879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.681879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.081727 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.575 local terms energy: -140.721026 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.434 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -493.409238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.409238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.024527 (E_RNA) where: Base-Base interactions energy: -362.770 where: short stacking energy: -129.093 Base-Backbone interact. energy: 0.715 local terms energy: -133.969505 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -607.243751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.243751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.478557 (E_RNA) where: Base-Base interactions energy: -442.703 where: short stacking energy: -173.571 Base-Backbone interact. energy: -0.002 local terms energy: -164.773818 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -599.903411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.108256 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.000 local terms energy: -164.596744 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -594.378395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628458 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.000 local terms energy: -167.101768 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -589.356993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664790 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.002 local terms energy: -158.666773 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.469 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: 169 Temperature: 1.100000 Total energy: -579.532422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.799073 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.001 local terms energy: -158.198692 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.475 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -565.557309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771796 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.006 local terms energy: -144.038579 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -572.136340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363523 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.000 local terms energy: -157.462611 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -566.739322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186279 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.248 local terms energy: -148.771200 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.701 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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -565.556374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.556374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157167 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.018 local terms energy: -152.105073 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -47.646 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -500.115896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.115896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.913066 (E_RNA) where: Base-Base interactions energy: -374.324 where: short stacking energy: -140.333 Base-Backbone interact. energy: 1.243 local terms energy: -129.832514 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -612.329305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.329305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.539814 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.003 local terms energy: -168.304611 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.192 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -604.086320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222060 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.001 local terms energy: -159.578805 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -592.708433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.708433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.999103 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.033 local terms energy: -161.092292 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.983 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -591.600130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.774129 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.001 local terms energy: -162.025338 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.087 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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -583.213258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.614831 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.001 local terms energy: -156.144132 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -560.426574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950164 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.050 local terms energy: -149.570519 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -562.590661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.590661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011710 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.186 local terms energy: -142.705500 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.560 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -554.929847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.929847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.255149 (E_RNA) where: Base-Base interactions energy: -410.848 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.014 local terms energy: -144.393156 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -491.632045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.632045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.476543 (E_RNA) where: Base-Base interactions energy: -360.310 where: short stacking energy: -128.772 Base-Backbone interact. energy: 1.417 local terms energy: -136.582868 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -545.530047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.530047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.222363 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.045 local terms energy: -147.041102 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -46.965 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: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -610.623967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.666611 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.000 local terms energy: -167.785191 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -50.751 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: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -605.438918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.470059 (E_RNA) where: Base-Base interactions energy: -437.147 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.042 local terms energy: -168.281102 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.297 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -588.650799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997877 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.003 local terms energy: -152.427334 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -47.789 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -583.475378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.475378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.682788 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.002 local terms energy: -151.684141 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -589.446538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138634 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.837 local terms energy: -161.954891 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -568.829513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377747 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.029 local terms energy: -151.330313 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -47.495 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -553.027068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.027068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318075 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.002 local terms energy: -144.288937 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -556.982696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233795 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.113 local terms energy: -148.792394 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.801 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: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -503.056161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.056161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.540332 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.395 local terms energy: -124.374378 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 1.484 (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: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -545.435311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.435311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515760 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.029 local terms energy: -130.669234 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.080 (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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -609.132527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.132527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.480933 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.003 local terms energy: -167.216071 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -610.240171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.240171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.330884 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.000 local terms energy: -172.410007 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -589.644716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.021689 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.002 local terms energy: -152.940677 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.641867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.641867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046840 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.001 local terms energy: -159.431871 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -582.782273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.782273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109137 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.007 local terms energy: -163.428552 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -570.968854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298514 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -164.258 Base-Backbone interact. energy: 0.061 local terms energy: -146.136205 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -553.699134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.959861 (E_RNA) where: Base-Base interactions energy: -418.308 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.001 local terms energy: -135.650932 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -557.014346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.014346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233379 (E_RNA) where: Base-Base interactions energy: -409.172 where: short stacking energy: -158.413 Base-Backbone interact. energy: 0.022 local terms energy: -148.240052 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -551.952980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.552638 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.012 local terms energy: -137.839934 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -481.562253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.562253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.829040 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.560 local terms energy: -128.390797 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -612.279518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.279518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.486827 (E_RNA) where: Base-Base interactions energy: -441.591 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.005 local terms energy: -170.891160 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -602.916099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.916099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220790 (E_RNA) where: Base-Base interactions energy: -440.044 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.290 local terms energy: -162.886356 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -595.879817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070011 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.156 local terms energy: -158.775336 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -576.177348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459244 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.051 local terms energy: -154.396294 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -583.279353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.551026 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.002 local terms energy: -154.001599 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -573.322384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.596408 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.001 local terms energy: -153.372247 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -562.858681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.858681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221345 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.005 local terms energy: -151.555129 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -555.416410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.416410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243556 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.364 local terms energy: -146.276391 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -560.469466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.211447 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.528 local terms energy: -149.412302 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -486.506027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.506027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.479677 (E_RNA) where: Base-Base interactions energy: -355.220 where: short stacking energy: -126.040 Base-Backbone interact. energy: -0.311 local terms energy: -131.949040 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -611.995708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.995708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.328530 (E_RNA) where: Base-Base interactions energy: -449.571 where: short stacking energy: -177.965 Base-Backbone interact. energy: -0.211 local terms energy: -162.546485 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -598.918019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.918019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148505 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.001 local terms energy: -152.290920 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.947 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -583.519884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.872458 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.042 local terms energy: -148.563043 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -588.431162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.431162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656470 (E_RNA) where: Base-Base interactions energy: -433.138 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.001 local terms energy: -155.517048 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -48.688 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -583.294542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462448 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.001 local terms energy: -153.859652 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -578.529945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.529945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.172687 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.002 local terms energy: -149.325689 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.364 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -566.366124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.621006 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.007 local terms energy: -152.731974 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -550.766223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.766223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.292872 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.005 local terms energy: -142.600061 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -560.775439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.775439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.928464 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.043 local terms energy: -144.300830 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -499.101893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.101893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.866755 (E_RNA) where: Base-Base interactions energy: -382.188 where: short stacking energy: -140.075 Base-Backbone interact. energy: 0.031 local terms energy: -120.709793 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -607.231421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321970 (E_RNA) where: Base-Base interactions energy: -446.405 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.001 local terms energy: -162.324584 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -595.734499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857744 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.286 local terms energy: -159.894455 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -590.736871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.736871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.190711 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.110 local terms energy: -161.183086 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.676 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -592.976653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.976653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.009838 (E_RNA) where: Base-Base interactions energy: -434.715 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.000 local terms energy: -159.264545 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -585.074746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438111 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.323 local terms energy: -154.601807 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -583.257028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.257028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.600569 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.636 local terms energy: -143.975300 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -574.368407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.368407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.602762 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.012 local terms energy: -150.075517 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -563.254497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.254497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.915129 (E_RNA) where: Base-Base interactions energy: -421.516 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.002 local terms energy: -143.252000 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -541.964012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.191312 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.075 local terms energy: -145.186832 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -46.632 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: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -493.033284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.033284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.463224 (E_RNA) where: Base-Base interactions energy: -359.254 where: short stacking energy: -130.588 Base-Backbone interact. energy: 1.104 local terms energy: -137.313595 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -609.143061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.143061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167003 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.002 local terms energy: -169.597069 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -602.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132332 (E_RNA) where: Base-Base interactions energy: -444.488 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.044 local terms energy: -158.600773 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.169 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -599.022771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.022771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.136113 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.005 local terms energy: -162.483459 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -588.567454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.768343 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.043 local terms energy: -154.402069 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -50.752 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: 176 Temperature: 1.100000 Total energy: -584.112080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365599 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.002 local terms energy: -153.614740 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -577.006573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.006573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217829 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.001 local terms energy: -158.986485 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -564.886092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.886092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416216 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.000 local terms energy: -142.840474 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -563.552537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.225294 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.009 local terms energy: -142.780136 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -488.761493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.761493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.912889 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -128.178 Base-Backbone interact. energy: 2.079 local terms energy: -135.898293 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -544.414563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.414563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609979 (E_RNA) where: Base-Base interactions energy: -399.800 where: short stacking energy: -154.915 Base-Backbone interact. energy: 0.347 local terms energy: -145.422963 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -608.240358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.240358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.603268 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.001 local terms energy: -171.949685 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -602.032336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.420992 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.001 local terms energy: -165.198995 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -52.916 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -583.564404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803045 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.225 local terms energy: -151.406881 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -600.117804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.117804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.126996 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.003 local terms energy: -156.526207 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -589.190950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.190950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901197 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.001 local terms energy: -161.168715 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -558.891914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.167156 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.013 local terms energy: -145.650948 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -570.313323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432257 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.010 local terms energy: -162.098042 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.892 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: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -565.650536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.937687 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.023 local terms energy: -156.188732 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -502.222711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.222711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.924816 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.868 local terms energy: -120.840891 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -534.883382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.883382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.471376 (E_RNA) where: Base-Base interactions energy: -404.466 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.004 local terms energy: -131.001705 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -600.953032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.278020 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.165 local terms energy: -162.996717 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -615.368985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.368985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.514199 (E_RNA) where: Base-Base interactions energy: -443.391 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.042 local terms energy: -172.081594 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -52.968 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -597.966647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.966647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.069754 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.002 local terms energy: -168.867300 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -577.457615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667024 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.006 local terms energy: -151.614414 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -579.927143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.927143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.170633 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.006 local terms energy: -153.321057 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -584.441359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.200106 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.002 local terms energy: -159.790667 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -567.367499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535342 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.046 local terms energy: -146.678503 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -570.860124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.860124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352427 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.008 local terms energy: -144.940279 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.663 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: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -553.735567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.735567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.992665 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.017 local terms energy: -137.191491 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -489.580010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.580010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.051977 (E_RNA) where: Base-Base interactions energy: -356.241 where: short stacking energy: -132.696 Base-Backbone interact. energy: -0.293 local terms energy: -136.518476 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -595.307036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.479373 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.002 local terms energy: -163.662249 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.209 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: 179 Temperature: 0.950000 Total energy: -604.245052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.814643 (E_RNA) where: Base-Base interactions energy: -444.154 where: short stacking energy: -169.205 Base-Backbone interact. energy: 0.353 local terms energy: -161.013216 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.978 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -596.520937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.707001 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.000 local terms energy: -155.218481 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -601.019285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.019285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.082007 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.001 local terms energy: -158.536309 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -578.314067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.480117 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.156 local terms energy: -150.430308 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -577.972214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.972214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171032 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.003 local terms energy: -152.266129 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -584.885358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.072504 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.001 local terms energy: -163.016203 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -551.489396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.489396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773183 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.013 local terms energy: -140.297500 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -565.120898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.120898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.675648 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.571 local terms energy: -152.394990 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -48.530 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -487.411626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.411626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.758402 (E_RNA) where: Base-Base interactions energy: -372.899 where: short stacking energy: -134.863 Base-Backbone interact. energy: 2.493 local terms energy: -119.351571 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -617.710271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.710271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.859842 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.002 local terms energy: -171.240505 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -594.569700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.569700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.047933 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.260 local terms energy: -158.010710 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.462 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -597.476850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.476850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558055 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.001 local terms energy: -150.427348 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -587.584401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797921 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.001 local terms energy: -154.041885 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.960 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: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -591.207306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.207306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.387575 (E_RNA) where: Base-Base interactions energy: -424.746 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.004 local terms energy: -166.657288 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -568.378650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.378650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.024310 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.631 local terms energy: -142.592782 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.556 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: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -574.456673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.456673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388758 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.289 local terms energy: -155.659668 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -551.179944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.626302 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.220 local terms energy: -144.061853 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -561.367982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.367982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091719 (E_RNA) where: Base-Base interactions energy: -407.243 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.000 local terms energy: -155.565269 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -493.163568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.163568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.496787 (E_RNA) where: Base-Base interactions energy: -371.794 where: short stacking energy: -141.175 Base-Backbone interact. energy: -2.872 local terms energy: -119.831173 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 1.333 (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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -613.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.418080 (E_RNA) where: Base-Base interactions energy: -446.092 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.001 local terms energy: -167.325182 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -608.759997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.759997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.328054 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.041 local terms energy: -170.463966 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -577.147270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.248897 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.001 local terms energy: -150.994926 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.282 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: 181 Temperature: 1.050000 Total energy: -594.045545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.045545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241817 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.123 local terms energy: -159.032854 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -588.951173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.539058 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.004 local terms energy: -156.194218 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -576.007310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415607 (E_RNA) where: Base-Base interactions energy: -424.746 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.002 local terms energy: -151.668173 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -577.131066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.131066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342597 (E_RNA) where: Base-Base interactions energy: -431.153 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.289 local terms energy: -145.900381 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -564.021290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.347900 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.007 local terms energy: -141.626327 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.927 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: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -550.280923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.280923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.468742 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.004 local terms energy: -137.000101 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -486.067406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.067406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.785236 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -132.291 Base-Backbone interact. energy: 0.914 local terms energy: -120.827671 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -41.240 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: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -611.131809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.131809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.348160 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.238 local terms energy: -168.883135 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -52.327 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: 182 Temperature: 0.950000 Total energy: -606.845803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.845803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.073113 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.002 local terms energy: -174.514714 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.094832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.427037 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.004 local terms energy: -156.878264 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -577.565289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.843165 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.002 local terms energy: -143.055142 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -46.957 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: 182 Temperature: 1.100000 Total energy: -592.669343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.772167 (E_RNA) where: Base-Base interactions energy: -430.594 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.001 local terms energy: -162.177430 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -570.394330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.394330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.537725 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.321 local terms energy: -145.826122 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -48.112 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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -568.504602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.504602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.026861 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.240 local terms energy: -152.413533 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -566.286717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.286717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765390 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.297 local terms energy: -143.774047 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -554.345275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.345275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511373 (E_RNA) where: Base-Base interactions energy: -416.871 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.002 local terms energy: -139.901288 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -499.651056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.651056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.266214 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.280 local terms energy: -131.172855 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -617.866179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.866179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.048342 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.002 local terms energy: -175.207098 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -52.365 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -601.262832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.262832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823974 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -175.183 Base-Backbone interact. energy: -0.005 local terms energy: -163.926596 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -596.381057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737783 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.001 local terms energy: -158.508699 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -588.102285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.376703 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.016 local terms energy: -147.888039 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -581.202265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.202265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513605 (E_RNA) where: Base-Base interactions energy: -432.926 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.002 local terms energy: -148.586098 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -575.788561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.788561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.996555 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.125 local terms energy: -151.263843 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -47.609 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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -564.921666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.921666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185806 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.002 local terms energy: -147.135831 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -550.630536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.379234 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.002 local terms energy: -139.242289 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -567.526823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.526823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695160 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.001 local terms energy: -148.541841 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.540 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: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -491.643327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.643327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.607672 (E_RNA) where: Base-Base interactions energy: -371.609 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.357 local terms energy: -126.641893 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -614.058357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.058357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.310549 (E_RNA) where: Base-Base interactions energy: -445.743 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.362 local terms energy: -168.205930 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -49.599 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: 184 Temperature: 0.950000 Total energy: -605.765609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975842 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.001 local terms energy: -168.518874 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -604.987898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.987898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283670 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.122 local terms energy: -162.455756 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.185 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: 184 Temperature: 1.050000 Total energy: -607.679770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.743847 (E_RNA) where: Base-Base interactions energy: -446.896 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.007 local terms energy: -162.341427 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -584.851791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.851791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.204390 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.002 local terms energy: -156.774388 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.695 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: 184 Temperature: 1.150000 Total energy: -578.980647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.980647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595586 (E_RNA) where: Base-Base interactions energy: -429.783 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.003 local terms energy: -149.810027 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.313 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: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -569.547491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.547491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170985 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.001 local terms energy: -148.382593 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -554.952587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271250 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.005 local terms energy: -139.318793 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -552.634769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.634769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.057147 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.001 local terms energy: -141.889983 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.546 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: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -510.284592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.284592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.766267 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.993 local terms energy: -131.385194 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -620.431163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.431163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.650142 (E_RNA) where: Base-Base interactions energy: -451.496 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.001 local terms energy: -169.153209 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.996 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: 185 Temperature: 0.950000 Total energy: -605.842832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.842832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.256729 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.219 local terms energy: -165.768441 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -599.083631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.083631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.263331 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.000 local terms energy: -158.210387 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.678 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -585.204061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.204061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849046 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.003 local terms energy: -162.028935 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.440 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: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -588.446322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.446322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.685891 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.001 local terms energy: -156.370782 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -569.303864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.303864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626722 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.004 local terms energy: -149.949602 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -568.718653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.562899 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.008 local terms energy: -146.558178 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -552.389493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.389493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.867720 (E_RNA) where: Base-Base interactions energy: -411.599 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.282 local terms energy: -140.986686 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -552.589966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.589966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029647 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.006 local terms energy: -127.340991 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -47.697 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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -515.327572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.327572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.890775 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -147.621 Base-Backbone interact. energy: 2.169 local terms energy: -125.168464 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -39.090 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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -611.790276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.790276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.411930 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.122 local terms energy: -165.642131 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -53.383 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.885361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.885361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.108863 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.012 local terms energy: -163.500445 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -593.631163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.631163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873749 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.005 local terms energy: -157.799540 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.411 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -591.216244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.216244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867850 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.280 local terms energy: -158.574789 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.056 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: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -588.380066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882585 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -168.611 Base-Backbone interact. energy: 0.691 local terms energy: -158.025474 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -569.154882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.358692 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.010 local terms energy: -152.052657 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -571.947929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264745 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.001 local terms energy: -151.393651 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -564.602445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918950 (E_RNA) where: Base-Base interactions energy: -426.366 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.003 local terms energy: -138.550726 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -45.795 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: 186 Temperature: 1.300000 Total energy: -541.852611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.852611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.379379 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.018 local terms energy: -142.362497 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -45.401 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -489.304310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.304310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.593973 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -131.928 Base-Backbone interact. energy: 1.334 local terms energy: -120.465327 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.868090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.868090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.193245 (E_RNA) where: Base-Base interactions energy: -443.334 where: short stacking energy: -174.725 Base-Backbone interact. energy: 0.793 local terms energy: -166.652366 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -604.076325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.076325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134743 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.005 local terms energy: -166.015595 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -51.218 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -592.455430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.455430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.852767 (E_RNA) where: Base-Base interactions energy: -430.644 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.013 local terms energy: -163.266302 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -592.967140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.486768 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.006 local terms energy: -156.245716 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -51.172 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -577.751432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.751432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141448 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.006 local terms energy: -152.316652 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -564.304028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.304028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.471865 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.234 local terms energy: -147.032130 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -578.596026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851333 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.001 local terms energy: -157.295837 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -559.648134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.174839 (E_RNA) where: Base-Base interactions energy: -409.574 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.046 local terms energy: -150.555631 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -556.981933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.721784 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.003 local terms energy: -148.561806 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -474.200958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.200958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.049558 (E_RNA) where: Base-Base interactions energy: -346.361 where: short stacking energy: -128.744 Base-Backbone interact. energy: 0.055 local terms energy: -129.875813 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -612.935796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.935796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.097759 (E_RNA) where: Base-Base interactions energy: -441.626 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.569 local terms energy: -170.902908 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.541 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: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -605.007475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.007475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.222878 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.065 local terms energy: -165.174200 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -595.308533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439580 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -166.889 Base-Backbone interact. energy: 0.235 local terms energy: -165.576491 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.255 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -597.600900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.746936 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.005 local terms energy: -157.852380 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.581 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -577.204243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362505 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.291 local terms energy: -151.096135 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -567.679595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.679595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033529 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.040 local terms energy: -152.455514 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.583 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: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -563.825712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986082 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -155.209 Base-Backbone interact. energy: 0.605 local terms energy: -149.807577 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -575.816340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091278 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.000 local terms energy: -149.872232 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.571 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: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -565.538581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.538581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311554 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.006 local terms energy: -137.938915 where: bonds (distance) C4'-P energy: -10.644 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.440 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -492.866706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.866706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.601001 (E_RNA) where: Base-Base interactions energy: -376.974 where: short stacking energy: -147.850 Base-Backbone interact. energy: 2.539 local terms energy: -119.166560 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -40.912 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: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -600.311741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665073 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.122 local terms energy: -158.236452 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -50.697 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -598.316357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501941 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.002 local terms energy: -157.001955 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -599.070940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.070940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.909904 (E_RNA) where: Base-Base interactions energy: -436.100 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.003 local terms energy: -163.807302 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -586.731616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977341 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.003 local terms energy: -152.872129 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -586.331871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.331871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627974 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.002 local terms energy: -160.047903 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -546.634610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.634610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.278273 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.055 local terms energy: -132.890634 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -567.152486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482460 (E_RNA) where: Base-Base interactions energy: -412.714 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.083 local terms energy: -154.684762 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.079 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: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -570.964952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352233 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.001 local terms energy: -155.215729 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -48.050 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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -566.944890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.441248 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.001 local terms energy: -146.692381 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -51.382 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: 189 Temperature: 1.350000 Total energy: -492.912137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.912137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.653639 (E_RNA) where: Base-Base interactions energy: -376.120 where: short stacking energy: -134.643 Base-Backbone interact. energy: 0.455 local terms energy: -117.988097 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -36.974 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -614.994103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.994103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.284344 (E_RNA) where: Base-Base interactions energy: -447.963 where: short stacking energy: -178.596 Base-Backbone interact. energy: -0.000 local terms energy: -167.320793 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -49.926 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: 190 Temperature: 0.950000 Total energy: -601.418476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.418476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576427 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.004 local terms energy: -157.658344 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.601 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -602.042586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.042586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371724 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.001 local terms energy: -163.225750 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -594.387807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.387807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703964 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.215 local terms energy: -156.808004 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -50.440 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: 190 Temperature: 1.100000 Total energy: -580.325694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.562210 (E_RNA) where: Base-Base interactions energy: -421.424 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.000 local terms energy: -159.138011 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -47.971 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: 190 Temperature: 1.150000 Total energy: -552.933743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.933743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208387 (E_RNA) where: Base-Base interactions energy: -402.021 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.012 local terms energy: -151.175261 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -562.386486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629125 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.587 local terms energy: -140.589136 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -555.681634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.935947 (E_RNA) where: Base-Base interactions energy: -410.715 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.158 local terms energy: -145.062049 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -502.196103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.196103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.023402 (E_RNA) where: Base-Base interactions energy: -381.010 where: short stacking energy: -144.686 Base-Backbone interact. energy: 1.156 local terms energy: -123.493596 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -552.459155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.255007 (E_RNA) where: Base-Base interactions energy: -405.201 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.011 local terms energy: -148.042529 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -605.420215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.420215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.573187 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.002 local terms energy: -164.202523 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -599.488852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709925 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.000 local terms energy: -161.431711 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -598.395068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.395068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664402 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.001 local terms energy: -166.267313 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.635 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -593.218922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.218922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426089 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.002 local terms energy: -168.326941 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -587.068036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.068036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542634 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.041 local terms energy: -163.718078 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.260 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -558.588668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.588668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.759526 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.017 local terms energy: -149.599751 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -566.308371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.308371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839148 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.002 local terms energy: -158.838561 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -557.828246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.828246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993301 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.019 local terms energy: -142.335314 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -493.538158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.538158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.806771 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.322 local terms energy: -127.237041 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -35.737 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -555.360167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.360167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082070 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.607 local terms energy: -145.442612 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -46.542 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -603.304621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.304621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.453837 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.001 local terms energy: -165.961820 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -604.868474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155284 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.005 local terms energy: -161.033727 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -588.733810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317019 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.004 local terms energy: -161.032254 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -590.586545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.723702 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.002 local terms energy: -150.179942 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -49.808 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -575.539086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.079805 (E_RNA) where: Base-Base interactions energy: -434.734 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.015 local terms energy: -141.331266 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -569.730595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.730595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233502 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.001 local terms energy: -155.508356 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -552.338119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.338119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.099297 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.024 local terms energy: -133.038203 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -559.276253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793886 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.004 local terms energy: -148.365244 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -557.242045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.242045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.907063 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.002 local terms energy: -142.340628 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.721 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -502.757001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.757001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.947852 (E_RNA) where: Base-Base interactions energy: -379.194 where: short stacking energy: -140.858 Base-Backbone interact. energy: 2.831 local terms energy: -127.584617 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -603.148895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.322402 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.002 local terms energy: -165.756192 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -596.418192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.418192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.690271 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.005 local terms energy: -157.876104 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -611.133687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.133687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.279904 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.241 local terms energy: -168.285911 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -583.865828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.865828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467370 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.015 local terms energy: -152.109831 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -577.036942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.036942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.751885 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.005 local terms energy: -155.877779 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -568.529384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772975 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.592 local terms energy: -149.412519 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -49.469 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: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -559.346766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.346766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.033631 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.013 local terms energy: -140.776619 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -45.791 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -562.531996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715828 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.001 local terms energy: -136.456859 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -47.939 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: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -557.279713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.947972 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.003 local terms energy: -144.631140 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -488.276876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.276876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.483446 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -138.497 Base-Backbone interact. energy: 3.714 local terms energy: -123.551118 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -610.820547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.820547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.166606 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.003 local terms energy: -170.544026 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -604.512093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.512093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.652748 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.006 local terms energy: -164.962749 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.554 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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -571.209336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.209336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499472 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.214 local terms energy: -154.616153 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -46.596 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -591.138054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.138054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.248026 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.001 local terms energy: -168.303208 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -576.960578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.311562 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.001 local terms energy: -146.212567 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -51.062 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -560.188262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519450 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.125 local terms energy: -140.116123 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -577.133119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.133119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235287 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.212 local terms energy: -152.829956 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -547.251080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.251080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579147 (E_RNA) where: Base-Base interactions energy: -413.215 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.002 local terms energy: -134.362629 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -569.185997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.431311 (E_RNA) where: Base-Base interactions energy: -414.737 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.000 local terms energy: -154.693800 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -496.580251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.580251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.639723 (E_RNA) where: Base-Base interactions energy: -372.255 where: short stacking energy: -136.899 Base-Backbone interact. energy: -1.135 local terms energy: -125.249253 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -614.830065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.830065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.014614 (E_RNA) where: Base-Base interactions energy: -445.815 where: short stacking energy: -173.737 Base-Backbone interact. energy: 0.473 local terms energy: -169.673109 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -606.057684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.057684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.155790 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.122 local terms energy: -169.012234 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -51.057 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -575.057079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.057079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410793 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.009 local terms energy: -150.809984 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -45.563 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: 195 Temperature: 1.050000 Total energy: -596.021362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.395155 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.002 local terms energy: -158.051082 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.374 (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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -574.166496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365274 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.008 local terms energy: -142.673709 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -580.961041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.114541 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.122 local terms energy: -154.003030 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -564.597333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.597333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.086493 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.009 local terms energy: -141.910480 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -549.162363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.162363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.714720 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.003 local terms energy: -138.982745 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -551.419063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.419063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.877923 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.002 local terms energy: -134.397291 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -47.613 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -486.291700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.291700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.959462 (E_RNA) where: Base-Base interactions energy: -347.642 where: short stacking energy: -133.500 Base-Backbone interact. energy: -1.374 local terms energy: -140.942603 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -616.075004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.075004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.217170 (E_RNA) where: Base-Base interactions energy: -449.660 where: short stacking energy: -173.533 Base-Backbone interact. energy: 0.867 local terms energy: -167.423259 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -605.533369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.613167 (E_RNA) where: Base-Base interactions energy: -439.715 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.045 local terms energy: -165.852647 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -604.121413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.121413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358858 (E_RNA) where: Base-Base interactions energy: -439.044 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.010 local terms energy: -165.439111 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -586.989738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.989738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.090887 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.003 local terms energy: -153.049007 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -584.175109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.175109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414674 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.000 local terms energy: -160.047986 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.790 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -570.667111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.667111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033483 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.581 local terms energy: -151.450345 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -556.485182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.485182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285062 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.093 local terms energy: -143.764134 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -551.033263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.033263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.452037 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.003 local terms energy: -134.555438 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -552.454745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.052324 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.010 local terms energy: -138.153694 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -481.951664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.351472 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -143.423 Base-Backbone interact. energy: 0.609 local terms energy: -105.906026 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -606.696697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.053025 (E_RNA) where: Base-Base interactions energy: -441.226 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.001 local terms energy: -165.825962 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -603.811957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.274443 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.010 local terms energy: -170.356707 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -52.552 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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -594.349974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.349974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607878 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.044 local terms energy: -155.510823 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.411 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: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -575.881075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.385000 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.018 local terms energy: -147.745642 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -589.714734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859035 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.042 local terms energy: -158.271124 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -568.150441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245763 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.102 local terms energy: -150.656269 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -575.687823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918539 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.000 local terms energy: -155.337319 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -552.002161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.350083 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.152 local terms energy: -141.624986 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -541.829565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.829565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.342937 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.293 local terms energy: -135.805759 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -46.660 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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -510.356546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.356546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.002581 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -140.669 Base-Backbone interact. energy: 4.452 local terms energy: -132.017320 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -612.044299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.044299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.530663 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.001 local terms energy: -168.576957 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -606.569177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.826095 (E_RNA) where: Base-Base interactions energy: -446.357 where: short stacking energy: -176.102 Base-Backbone interact. energy: -0.000 local terms energy: -160.468444 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -49.575 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: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -601.670145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.670145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820361 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.000 local terms energy: -168.461607 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -51.018 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -588.416671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.416671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744692 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.002 local terms energy: -162.085166 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.361 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: 198 Temperature: 1.100000 Total energy: -566.336935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748992 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.300 local terms energy: -147.354054 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -578.747571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.747571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000283 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.576 local terms energy: -162.440645 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -569.587183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.931695 (E_RNA) where: Base-Base interactions energy: -422.359 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.002 local terms energy: -147.795218 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -571.090437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.090437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331379 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.041 local terms energy: -149.909494 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -48.280 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -551.710836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.082055 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.001 local terms energy: -131.968618 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -479.329912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.329912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.648674 (E_RNA) where: Base-Base interactions energy: -359.238 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.165 local terms energy: -121.245537 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 1.319 (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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -609.651667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.651667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.935977 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.000 local terms energy: -168.036017 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -592.204944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.204944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.472337 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.002 local terms energy: -151.627473 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -47.301 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -596.473140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.473140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808645 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.042 local terms energy: -154.686266 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -48.720 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.852611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071424 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.001 local terms energy: -157.715729 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -562.422520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229923 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.002 local terms energy: -152.802724 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -580.660920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.660920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.911685 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.004 local terms energy: -152.900900 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -571.165068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.165068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857569 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.290 local terms energy: -143.235882 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -50.679 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: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -568.369081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.726551 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.002 local terms energy: -147.188024 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.449 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: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -551.946657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.557268 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.002 local terms energy: -148.846271 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -51.128 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: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -489.944394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.944394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.875683 (E_RNA) where: Base-Base interactions energy: -377.701 where: short stacking energy: -146.754 Base-Backbone interact. energy: 0.088 local terms energy: -113.263099 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -613.396835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.396835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.491865 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.001 local terms energy: -168.459833 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -51.364 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: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -606.159693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.159693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.759989 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.002 local terms energy: -167.656180 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.503 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -594.204777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.417672 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -160.584824 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.944 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -584.759737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093798 (E_RNA) where: Base-Base interactions energy: -438.601 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.001 local terms energy: -146.492532 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -47.316 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -585.810092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946744 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.003 local terms energy: -151.271994 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -558.621014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.843957 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.002 local terms energy: -140.757751 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -577.251873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.519373 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.072 local terms energy: -152.322932 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -50.063 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: 200 Temperature: 1.250000 Total energy: -560.379252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.474587 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.043 local terms energy: -140.530700 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -46.966 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: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -502.281915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.281915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.566817 (E_RNA) where: Base-Base interactions energy: -379.609 where: short stacking energy: -137.045 Base-Backbone interact. energy: 1.642 local terms energy: -126.600085 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 2.285 (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: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -558.571110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.067481 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.002 local terms energy: -141.960697 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -49.831 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -601.172937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.460215 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.041 local terms energy: -171.385130 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.732210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.732210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858204 (E_RNA) where: Base-Base interactions energy: -442.559 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.000 local terms energy: -163.298575 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.009 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -592.554656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.554656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791876 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.001 local terms energy: -155.852063 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -607.511076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.511076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.563591 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.000 local terms energy: -171.545043 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -588.248636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178781 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.001 local terms energy: -156.190503 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.756 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -571.363513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.517636 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.002 local terms energy: -142.756586 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -49.458 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -555.894829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245159 (E_RNA) where: Base-Base interactions energy: -400.752 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.021 local terms energy: -155.472301 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -556.337599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.337599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642519 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.013 local terms energy: -141.603987 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -494.216458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.216458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.832541 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -138.667 Base-Backbone interact. energy: -0.364 local terms energy: -119.363359 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -38.092 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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -567.046275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622296 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.000 local terms energy: -147.235673 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -609.004951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.004951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139579 (E_RNA) where: Base-Base interactions energy: -449.768 where: short stacking energy: -176.206 Base-Backbone interact. energy: -0.126 local terms energy: -159.245340 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -52.211 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -606.478325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.478325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.790023 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.001 local terms energy: -168.888974 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -597.407024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741112 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.009 local terms energy: -164.387898 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -594.216751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241401 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.124 local terms energy: -163.609108 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -578.752285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.752285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.045222 (E_RNA) where: Base-Base interactions energy: -423.373 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.124 local terms energy: -155.548062 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -579.160299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.160299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426120 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.001 local terms energy: -152.531658 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -571.067161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.067161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210050 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.120 local terms energy: -143.793306 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -547.847004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.137767 (E_RNA) where: Base-Base interactions energy: -416.509 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.005 local terms energy: -131.652915 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -566.741323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633086 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -149.246126 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -494.359677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.359677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.360844 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -128.982 Base-Backbone interact. energy: -0.301 local terms energy: -130.792637 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -606.683886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.021208 (E_RNA) where: Base-Base interactions energy: -451.848 where: short stacking energy: -176.174 Base-Backbone interact. energy: -0.003 local terms energy: -158.601495 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -603.264490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.264490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324520 (E_RNA) where: Base-Base interactions energy: -438.609 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.000 local terms energy: -164.714611 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -603.430411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.920735 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.001 local terms energy: -168.099582 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.904 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: 203 Temperature: 1.050000 Total energy: -599.282335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655374 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.163 local terms energy: -160.677887 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.354 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -577.067283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480211 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -171.491 Base-Backbone interact. energy: 0.198 local terms energy: -146.418065 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -573.294620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.650426 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.001 local terms energy: -139.057103 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -50.556 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: 203 Temperature: 1.200000 Total energy: -573.072629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.072629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.463986 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.163 local terms energy: -153.391673 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -574.763348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.763348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670291 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.519 local terms energy: -147.405826 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -538.908683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.908683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404303 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.023 local terms energy: -146.041229 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -496.232145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.232145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.776284 (E_RNA) where: Base-Base interactions energy: -364.086 where: short stacking energy: -128.864 Base-Backbone interact. energy: 0.712 local terms energy: -133.402385 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -41.097 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: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -610.254739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.254739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.471007 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.000 local terms energy: -167.201544 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.759627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.759627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072081 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.002 local terms energy: -157.182217 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -598.841398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977066 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.041 local terms energy: -165.399141 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -586.802314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.802314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.134117 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -161.853982 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -581.082086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.082086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301222 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.001 local terms energy: -152.345271 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -48.601 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -576.463422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.549950 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.212 local terms energy: -157.159036 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -572.557240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.557240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865151 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.001 local terms energy: -145.376812 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -568.479572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.479572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837571 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.001 local terms energy: -157.986528 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -539.834403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.834403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.186810 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.085 local terms energy: -134.287016 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -488.609984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.750753 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -135.975 Base-Backbone interact. energy: -0.756 local terms energy: -116.451444 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -609.844088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.844088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.535538 (E_RNA) where: Base-Base interactions energy: -447.246 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.000 local terms energy: -163.289636 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -597.798644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.798644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.212763 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.004 local terms energy: -160.420316 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -603.197315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.197315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259283 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.288 local terms energy: -166.808455 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -582.386870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.386870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692977 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.009 local terms energy: -162.906901 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -581.308661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678450 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.007 local terms energy: -158.679793 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -576.136288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.136288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434018 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.165 local terms energy: -152.330643 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.375 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: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -567.621521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906005 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.003 local terms energy: -149.849329 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -573.623685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.623685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915375 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.002 local terms energy: -151.961700 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -539.951576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.951576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523134 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.006 local terms energy: -132.627361 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -492.241075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.241075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.989076 (E_RNA) where: Base-Base interactions energy: -377.062 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.314 local terms energy: -118.871513 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -608.865279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.044162 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -174.112 Base-Backbone interact. energy: -0.002 local terms energy: -163.913592 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -607.423108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.423108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.791304 (E_RNA) where: Base-Base interactions energy: -450.493 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.001 local terms energy: -157.297822 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.893 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: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -598.464402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.464402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.654464 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.011 local terms energy: -161.052511 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -585.734797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.262984 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.001 local terms energy: -150.154583 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -580.411510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.942159 (E_RNA) where: Base-Base interactions energy: -423.159 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.009 local terms energy: -157.773783 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.095 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -576.919448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415764 (E_RNA) where: Base-Base interactions energy: -424.335 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.008 local terms energy: -153.071917 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -573.710129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178556 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.003 local terms energy: -146.171918 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -49.668 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -547.801853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.801853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091571 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.003 local terms energy: -139.869141 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -555.796882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.796882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096191 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.005 local terms energy: -139.088455 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -48.255 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -489.991858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.991858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.924501 (E_RNA) where: Base-Base interactions energy: -364.507 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.749 local terms energy: -126.668740 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -611.199286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.199286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.288826 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -175.698 Base-Backbone interact. energy: -0.001 local terms energy: -166.825451 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -50.558 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: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -616.223687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.223687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.290841 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.001 local terms energy: -170.656171 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -52.725 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -596.616329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.616329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.792450 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.008 local terms energy: -162.234978 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -51.004 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: 207 Temperature: 1.050000 Total energy: -594.977217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.977217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.199612 (E_RNA) where: Base-Base interactions energy: -442.677 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.005 local terms energy: -152.518167 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -580.822966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949309 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -164.181 Base-Backbone interact. energy: 0.833 local terms energy: -154.036764 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.299 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -590.449922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569589 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.002 local terms energy: -161.912816 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -50.107 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: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -580.609697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927135 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.009 local terms energy: -158.410034 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -543.668821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.668821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.960712 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.298 local terms energy: -125.043206 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -549.405602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.405602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.137273 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.003 local terms energy: -136.506987 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -49.694 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -485.288796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.288796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.217925 (E_RNA) where: Base-Base interactions energy: -372.520 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.265 local terms energy: -115.432181 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -608.818085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.818085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.912883 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.000 local terms energy: -166.011600 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.548684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.548684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723173 (E_RNA) where: Base-Base interactions energy: -447.664 where: short stacking energy: -175.552 Base-Backbone interact. energy: -0.001 local terms energy: -154.057875 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -605.758188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.758188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.025618 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.007 local terms energy: -164.561993 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -591.518215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.021795 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.615 local terms energy: -163.961095 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -579.793021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.793021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942578 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.009 local terms energy: -151.300772 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.891 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: 208 Temperature: 1.150000 Total energy: -565.185711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403579 (E_RNA) where: Base-Base interactions energy: -414.434 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.027 local terms energy: -150.941801 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -46.768 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: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -570.624569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.344464 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.043 local terms energy: -149.186533 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -545.433562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.433562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021898 (E_RNA) where: Base-Base interactions energy: -410.298 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.028 local terms energy: -135.696327 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -537.619460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.619460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.282033 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.291 local terms energy: -143.092289 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -474.519596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.519596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.679480 (E_RNA) where: Base-Base interactions energy: -357.478 where: short stacking energy: -136.538 Base-Backbone interact. energy: 0.772 local terms energy: -121.973293 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 4.160 (S_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: 209 Temperature: 0.900000 Total energy: -607.731329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.731329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.879856 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.000 local terms energy: -168.965165 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.903 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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -604.087007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.087007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348260 (E_RNA) where: Base-Base interactions energy: -446.581 where: short stacking energy: -176.569 Base-Backbone interact. energy: -0.003 local terms energy: -157.764101 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -602.334857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827150 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.006 local terms energy: -163.774166 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.832 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -591.791990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.337619 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.001 local terms energy: -158.285205 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.920 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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -583.498687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.498687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739016 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.042 local terms energy: -156.138584 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.424 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -572.454056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.454056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.615408 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.001 local terms energy: -151.475158 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.677 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -565.225310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.225310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677177 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.153 local terms energy: -136.977149 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -555.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054528 (E_RNA) where: Base-Base interactions energy: -415.425 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.001 local terms energy: -140.628515 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -553.355835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.355835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.422818 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.484 local terms energy: -128.773063 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -45.636 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: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -499.127537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.127537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.580597 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.670 local terms energy: -128.945071 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -617.540302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.540302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.766013 (E_RNA) where: Base-Base interactions energy: -452.021 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.002 local terms energy: -165.743353 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -601.707867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.707867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.922583 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.002 local terms energy: -155.989795 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -597.221048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.588615 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.000 local terms energy: -159.904077 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -51.178 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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -589.482043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.482043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.936222 (E_RNA) where: Base-Base interactions energy: -437.172 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.241 local terms energy: -152.523805 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -50.185 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: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -579.066895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.066895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493944 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.000 local terms energy: -153.078095 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -47.521 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -573.943671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.943671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205692 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.004 local terms energy: -148.809149 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -49.282 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -569.178053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427828 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.002 local terms energy: -153.783226 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -51.521 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: 210 Temperature: 1.250000 Total energy: -559.142925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.142925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778528 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.001 local terms energy: -147.202928 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -468.620943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.620943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.692258 (E_RNA) where: Base-Base interactions energy: -358.231 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.239 local terms energy: -113.221870 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -551.577191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.577191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.887361 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.003 local terms energy: -133.628688 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.491563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.491563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.874318 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.002 local terms energy: -168.652792 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -608.982861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.982861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.071533 (E_RNA) where: Base-Base interactions energy: -444.758 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.003 local terms energy: -164.310525 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.529 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: 211 Temperature: 1.000000 Total energy: -595.399299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983334 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.003 local terms energy: -155.837885 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -588.635506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.635506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862192 (E_RNA) where: Base-Base interactions energy: -441.381 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.001 local terms energy: -147.479978 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -583.531238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.531238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843164 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.001 local terms energy: -154.442280 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -580.760968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.089428 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.003 local terms energy: -154.961028 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -568.980848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635835 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.002 local terms energy: -155.210187 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.122 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -571.580098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.580098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.110714 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.000 local terms energy: -151.198411 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -492.505893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.505893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.278081 (E_RNA) where: Base-Base interactions energy: -369.779 where: short stacking energy: -129.262 Base-Backbone interact. energy: 4.425 local terms energy: -127.923793 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -542.397171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.748679 (E_RNA) where: Base-Base interactions energy: -411.251 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.008 local terms energy: -131.489375 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -610.340407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.340407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.456340 (E_RNA) where: Base-Base interactions energy: -443.194 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.001 local terms energy: -167.260957 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -597.978071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.103271 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.000 local terms energy: -169.044870 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -48.139 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: 212 Temperature: 1.000000 Total energy: -590.886169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.000245 (E_RNA) where: Base-Base interactions energy: -434.442 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.213 local terms energy: -156.345164 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -20.920 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -590.302540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.302540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.560784 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.001 local terms energy: -152.897306 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -585.146513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.452913 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.002 local terms energy: -159.174279 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.655 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -578.539823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896118 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.003 local terms energy: -149.350340 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -47.639 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -561.774962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.774962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274397 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.003 local terms energy: -152.080918 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -558.249828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775028 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.002 local terms energy: -143.506637 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -48.317 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: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -546.486015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.486015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709635 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.002 local terms energy: -136.619944 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -492.026304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.026304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.464985 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.649 local terms energy: -113.567142 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 1.439 (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: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -613.594823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.594823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.884337 (E_RNA) where: Base-Base interactions energy: -450.421 where: short stacking energy: -175.772 Base-Backbone interact. energy: -0.002 local terms energy: -163.461361 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.217 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -599.237955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614839 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.162387 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.248 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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -601.986812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057438 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -175.043 Base-Backbone interact. energy: -0.001 local terms energy: -156.917013 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -592.331559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.193375 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.013 local terms energy: -161.333650 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -51.733 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -584.627595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.627595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946792 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.282 local terms energy: -145.475480 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.424 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -580.359837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580280 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.001 local terms energy: -147.429654 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -564.834646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.834646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.144553 (E_RNA) where: Base-Base interactions energy: -398.192 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.001 local terms energy: -166.952115 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -575.457679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.457679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490494 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.002 local terms energy: -140.928757 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -49.659 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: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -551.629546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.629546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.971690 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.008 local terms energy: -144.752388 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -48.264 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -498.612982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.612982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.895632 (E_RNA) where: Base-Base interactions energy: -370.352 where: short stacking energy: -133.486 Base-Backbone interact. energy: 0.486 local terms energy: -135.029204 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -610.226121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.226121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.352882 (E_RNA) where: Base-Base interactions energy: -450.046 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.001 local terms energy: -160.305233 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -52.778 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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -599.526864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759493 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.002 local terms energy: -164.616325 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -591.498373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.604779 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -163.027 Base-Backbone interact. energy: 0.761 local terms energy: -159.642844 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -589.303604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.533091 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.005 local terms energy: -155.215608 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -580.922873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.922873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189096 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.000 local terms energy: -150.619800 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -575.399446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942574 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.159 local terms energy: -152.968654 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.596 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: 214 Temperature: 1.200000 Total energy: -583.460909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804078 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.002 local terms energy: -153.064105 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -560.657697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.920404 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.002 local terms energy: -141.556219 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -568.177279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.177279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.505787 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.001 local terms energy: -146.773948 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -492.306928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.306928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.412133 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -141.186 Base-Backbone interact. energy: 0.942 local terms energy: -127.204961 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -610.133393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.133393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.443086 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.001 local terms energy: -167.012700 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -601.034276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.144318 (E_RNA) where: Base-Base interactions energy: -435.962 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.001 local terms energy: -165.182204 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -595.731934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.851726 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -167.227 Base-Backbone interact. energy: 1.351 local terms energy: -160.388696 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.633 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: 215 Temperature: 1.050000 Total energy: -587.944012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.095112 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.280 local terms energy: -150.957799 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -581.072599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.072599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.171599 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.044 local terms energy: -152.112590 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -581.341286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477501 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.004 local terms energy: -151.449251 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -562.893490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365622 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.050 local terms energy: -137.781937 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -572.583688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.583688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971474 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.002 local terms energy: -149.444145 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -542.402786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.402786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.846379 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.003 local terms energy: -131.566430 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -46.424 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -473.774070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.774070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.508970 (E_RNA) where: Base-Base interactions energy: -345.453 where: short stacking energy: -128.491 Base-Backbone interact. energy: -0.291 local terms energy: -130.764777 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -606.621622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.621622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882478 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.001 local terms energy: -159.110473 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.950 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -596.872278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071915 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.289 local terms energy: -158.623199 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -596.085423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.178043 (E_RNA) where: Base-Base interactions energy: -438.724 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.001 local terms energy: -157.452683 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.216 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -599.271298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.378559 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.001 local terms energy: -159.459711 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -580.086400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351286 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.003 local terms energy: -149.662961 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -579.054860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.443793 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.001 local terms energy: -149.060438 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -570.740655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.740655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073505 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.001 local terms energy: -146.648776 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -49.282 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -551.240908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.240908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.454209 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.001 local terms energy: -129.625715 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -552.127600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.127600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.442376 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.009 local terms energy: -142.329705 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.566 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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -479.692845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.692845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.248502 (E_RNA) where: Base-Base interactions energy: -360.107 where: short stacking energy: -129.707 Base-Backbone interact. energy: -0.666 local terms energy: -120.476078 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 1.556 (S_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: 217 Temperature: 0.900000 Total energy: -608.503356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.503356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.120280 (E_RNA) where: Base-Base interactions energy: -445.312 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.002 local terms energy: -163.806531 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -606.642710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.642710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767018 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.012 local terms energy: -170.513416 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -592.250456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.250456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383564 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.002 local terms energy: -152.122529 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -578.983307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566523 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.001 local terms energy: -159.146706 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.693 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -594.996471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.497092 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.001 local terms energy: -169.118168 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -565.699642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.699642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.853436 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.003 local terms energy: -138.473259 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -48.277 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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -584.867734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.867734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346560 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -168.828 Base-Backbone interact. energy: -1.011 local terms energy: -153.140464 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -544.354865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.354865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.833825 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.013 local terms energy: -138.148703 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -540.466115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.466115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.047820 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.002 local terms energy: -120.337141 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -468.087249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.087249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.998069 (E_RNA) where: Base-Base interactions energy: -345.863 where: short stacking energy: -130.936 Base-Backbone interact. energy: -1.659 local terms energy: -124.475933 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.403782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.607256 (E_RNA) where: Base-Base interactions energy: -443.847 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.001 local terms energy: -161.759571 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -601.075724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.246816 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.099 local terms energy: -162.764575 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -588.713834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.713834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859957 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.212 local terms energy: -163.175191 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -588.838265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.055729 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.042 local terms energy: -159.200948 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -589.911723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.911723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153940 (E_RNA) where: Base-Base interactions energy: -438.572 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.004 local terms energy: -151.577928 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -564.645405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272695 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.001 local terms energy: -146.842645 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -575.604448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.604448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.172631 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -164.323 Base-Backbone interact. energy: -1.010 local terms energy: -151.241841 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -542.149248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.149248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.155134 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.042 local terms energy: -145.922585 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -560.178471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.178471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238783 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.001 local terms energy: -144.919096 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -47.288 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -456.163477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.163477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.971485 (E_RNA) where: Base-Base interactions energy: -337.682 where: short stacking energy: -130.852 Base-Backbone interact. energy: -0.739 local terms energy: -123.872884 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -605.650791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.650791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.742333 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.000 local terms energy: -166.847096 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -592.262779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.262779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439830 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.001 local terms energy: -150.637851 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -590.573249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.722655 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.001 local terms energy: -152.823143 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -594.436895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.781845 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -156.646056 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.820 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -584.880826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.880826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.188837 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.296 local terms energy: -159.303361 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -576.464617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748633 (E_RNA) where: Base-Base interactions energy: -419.854 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.011 local terms energy: -156.883621 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -557.501818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.501818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807392 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.001 local terms energy: -143.287650 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -557.889207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.889207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121601 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.005 local terms energy: -148.106595 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -538.399327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.399327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989412 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.280 local terms energy: -129.170809 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -46.249 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -450.615810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.615810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.907208 (E_RNA) where: Base-Base interactions energy: -332.729 where: short stacking energy: -114.399 Base-Backbone interact. energy: 2.900 local terms energy: -124.077858 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -597.502677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.502677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652109 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -168.402084 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.752 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -601.490370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.490370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.619661 (E_RNA) where: Base-Base interactions energy: -448.725 where: short stacking energy: -176.370 Base-Backbone interact. energy: -0.002 local terms energy: -152.892380 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.912 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: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -598.990083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.206808 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.257 local terms energy: -165.632964 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -50.392 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: 220 Temperature: 1.050000 Total energy: -598.039819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.039819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.324073 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.044 local terms energy: -157.493410 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -582.614805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.614805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082810 (E_RNA) where: Base-Base interactions energy: -428.661 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.001 local terms energy: -154.649618 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -576.575685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.575685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724134 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.001 local terms energy: -150.311002 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -52.427 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -572.137308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.462097 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.002 local terms energy: -149.448948 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -557.360473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.360473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830620 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.178 local terms energy: -151.483819 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -47.824 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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -563.371366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.371366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822211 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.002 local terms energy: -151.118822 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.822 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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -455.878277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.878277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.570916 (E_RNA) where: Base-Base interactions energy: -337.446 where: short stacking energy: -128.913 Base-Backbone interact. energy: -0.495 local terms energy: -123.629801 where: bonds (distance) C4'-P energy: -8.456 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -601.993217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.993217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041549 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.001 local terms energy: -160.054830 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -604.462194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.462194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.586829 (E_RNA) where: Base-Base interactions energy: -443.956 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.003 local terms energy: -160.627763 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -51.277 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -596.603144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630697 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.006 local terms energy: -155.704828 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -582.164078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.164078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645852 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.029 local terms energy: -156.828047 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -50.329 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: 221 Temperature: 1.100000 Total energy: -579.555809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.555809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003303 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.004 local terms energy: -150.698270 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -574.211050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.211050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658767 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.001 local terms energy: -151.823372 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -570.463821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773965 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.002 local terms energy: -146.424019 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -553.652033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.652033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.074158 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.294 local terms energy: -140.996958 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -546.801768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.801768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.564738 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.001 local terms energy: -150.350539 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -475.717799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.717799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.465137 (E_RNA) where: Base-Base interactions energy: -343.725 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.295 local terms energy: -142.445172 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 10.747 (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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -611.134327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.309973 (E_RNA) where: Base-Base interactions energy: -448.542 where: short stacking energy: -177.212 Base-Backbone interact. energy: -0.001 local terms energy: -162.766919 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.920 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -607.062545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.062545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.184086 (E_RNA) where: Base-Base interactions energy: -443.549 where: short stacking energy: -175.134 Base-Backbone interact. energy: -0.001 local terms energy: -163.633767 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -609.639899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.639899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.719614 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.372 local terms energy: -175.313337 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -51.121 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: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -597.547989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.592252 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.123 local terms energy: -159.881810 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -52.104 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -585.868006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.969744 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.003 local terms energy: -151.613145 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -581.431740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.676080 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.045 local terms energy: -153.360029 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.064 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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -569.484472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.935732 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.002 local terms energy: -143.254306 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -551.079568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.079568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.179748 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.007 local terms energy: -132.952505 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -46.460 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: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -551.025390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.025390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.201502 (E_RNA) where: Base-Base interactions energy: -414.868 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.029 local terms energy: -136.304721 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.295 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -450.965253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.965253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.555573 (E_RNA) where: Base-Base interactions energy: -327.740 where: short stacking energy: -120.567 Base-Backbone interact. energy: -0.237 local terms energy: -125.578418 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -609.736147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747867 (E_RNA) where: Base-Base interactions energy: -450.058 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.003 local terms energy: -159.687091 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.747 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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -607.217799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.217799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.306595 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.003 local terms energy: -162.544785 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.388 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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -599.530048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.561919 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.001 local terms energy: -162.592938 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -581.831178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990253 (E_RNA) where: Base-Base interactions energy: -430.663 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.004 local terms energy: -151.323349 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -583.172534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.366933 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.006 local terms energy: -147.075636 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -581.315252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.315252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536242 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.005 local terms energy: -154.293299 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.244 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: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -565.750526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.750526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940740 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.023 local terms energy: -147.383383 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -552.960734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126327 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.576 local terms energy: -146.799649 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -554.112159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.112159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.493159 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.001 local terms energy: -152.550906 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -463.935858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.935858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.202703 (E_RNA) where: Base-Base interactions energy: -343.432 where: short stacking energy: -125.225 Base-Backbone interact. energy: -0.208 local terms energy: -123.562024 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -610.199571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.199571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345011 (E_RNA) where: Base-Base interactions energy: -444.000 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.156 local terms energy: -166.189227 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -600.583353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.583353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.690645 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.001 local terms energy: -160.090129 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -595.616543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.616543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841809 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -159.463736 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.901 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: 224 Temperature: 1.050000 Total energy: -592.182563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509537 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.001 local terms energy: -150.466034 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.209 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -596.811728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983236 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.239 local terms energy: -159.099039 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -580.298859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.298859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.694581 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.001 local terms energy: -156.946641 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -48.198 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -563.381525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.381525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.681387 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.004 local terms energy: -145.194161 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -572.404011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.672291 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.006 local terms energy: -146.675107 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -568.383365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.383365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478079 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.002 local terms energy: -153.885658 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.387 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: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -477.848612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.848612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.728485 (E_RNA) where: Base-Base interactions energy: -351.568 where: short stacking energy: -126.189 Base-Backbone interact. energy: 0.373 local terms energy: -129.534186 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -600.963900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.963900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.090720 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.157 local terms energy: -168.928208 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -611.176326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.176326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.234874 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.129 local terms energy: -174.838315 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -50.096 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -604.664275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.664275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.713417 (E_RNA) where: Base-Base interactions energy: -443.302 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.290 local terms energy: -161.121664 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -52.534 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: 225 Temperature: 1.050000 Total energy: -592.570389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.926611 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.000 local terms energy: -156.667052 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -591.731925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.731925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004326 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.122 local terms energy: -152.531414 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -52.618 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: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -580.261284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.261284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.674797 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.001 local terms energy: -142.939606 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -577.101830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314328 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.001 local terms energy: -150.152464 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -576.377246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631653 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.001 local terms energy: -151.036162 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -551.687825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.961427 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.242 local terms energy: -139.385604 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -48.910 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -461.248571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.248571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.147349 (E_RNA) where: Base-Base interactions energy: -347.629 where: short stacking energy: -131.740 Base-Backbone interact. energy: 2.978 local terms energy: -119.495622 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -610.999235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.999235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.116083 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.001 local terms energy: -164.691439 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -52.672 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -604.666937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.841415 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.079 local terms energy: -161.549853 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -606.103814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.103814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349516 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.001 local terms energy: -170.123306 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.148 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: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -586.115079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.340866 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.000 local terms energy: -160.537979 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.271 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -588.256193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.423870 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.000 local terms energy: -159.284951 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -584.344520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.344520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.720241 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.002 local terms energy: -159.284247 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -52.366 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: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -582.999786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.999786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098909 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.002 local terms energy: -150.220058 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -565.833492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.833492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106940 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -161.264 Base-Backbone interact. energy: 0.960 local terms energy: -145.067957 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -546.862989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.862989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.837041 (E_RNA) where: Base-Base interactions energy: -406.282 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.006 local terms energy: -141.549265 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -484.272406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.272406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.041322 (E_RNA) where: Base-Base interactions energy: -358.417 where: short stacking energy: -134.915 Base-Backbone interact. energy: -0.167 local terms energy: -126.457895 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -609.725181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.725181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.790829 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.000 local terms energy: -161.971166 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.544409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.544409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875655 (E_RNA) where: Base-Base interactions energy: -444.650 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.003 local terms energy: -158.222542 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.168 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -597.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.584116 (E_RNA) where: Base-Base interactions energy: -446.018 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.001 local terms energy: -152.064989 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -592.789792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.789792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139918 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.003 local terms energy: -155.545087 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -581.620799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.737840 (E_RNA) where: Base-Base interactions energy: -431.868 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.001 local terms energy: -149.868969 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -50.316 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -589.636333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799331 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.002 local terms energy: -156.514346 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -574.347124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640449 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.003 local terms energy: -152.505477 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -550.378377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.378377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579580 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.042 local terms energy: -139.476792 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -557.144067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.144067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516920 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.032 local terms energy: -138.039046 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -474.191745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.191745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.341682 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -131.410 Base-Backbone interact. energy: -0.309 local terms energy: -104.711341 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -8.670 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -610.336464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.336464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.456003 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.002 local terms energy: -164.001039 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -609.082901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167414 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.001 local terms energy: -169.645370 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -588.592075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.592075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754341 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.122 local terms energy: -153.290423 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -586.826101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.826101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999072 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.003 local terms energy: -150.696186 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -587.492750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.593859 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.000 local terms energy: -157.739560 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -569.179380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.179380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539081 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.003 local terms energy: -146.408263 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -580.093765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.093765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436635 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.041 local terms energy: -154.492774 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -569.304936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.113788 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.158 local terms energy: -154.808266 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -50.123 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -559.790827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.790827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047110 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.007 local terms energy: -146.478210 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -46.131 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: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -471.003851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.003851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.865786 (E_RNA) where: Base-Base interactions energy: -349.581 where: short stacking energy: -131.883 Base-Backbone interact. energy: 1.724 local terms energy: -126.450861 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -609.341070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.466027 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.001 local terms energy: -168.023815 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.768 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -613.941850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.941850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.152661 (E_RNA) where: Base-Base interactions energy: -451.086 where: short stacking energy: -175.070 Base-Backbone interact. energy: -0.001 local terms energy: -163.065647 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -592.334807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559470 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.001 local terms energy: -153.862185 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -50.814 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: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -580.013456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.379660 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.000 local terms energy: -151.902474 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.103 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -584.374305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.374305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406115 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.001 local terms energy: -152.584460 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -577.341731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.341731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792457 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.003 local terms energy: -159.680501 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -559.582300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792384 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.025 local terms energy: -132.280609 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -47.556 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -567.780587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.780587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.169950 (E_RNA) where: Base-Base interactions energy: -420.712 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.001 local terms energy: -147.709204 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -558.646258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840011 (E_RNA) where: Base-Base interactions energy: -407.538 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.614 local terms energy: -150.687568 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -50.634 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: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -473.993353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.993353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.683528 (E_RNA) where: Base-Base interactions energy: -361.745 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.190 local terms energy: -114.807467 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -613.203869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.549700 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -175.950 Base-Backbone interact. energy: -0.001 local terms energy: -166.536044 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -602.358068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632477 (E_RNA) where: Base-Base interactions energy: -436.649 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.289 local terms energy: -165.694526 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.393 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: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -588.842032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.992542 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.212 local terms energy: -158.128925 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -47.994 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -588.362539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.616826 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -173.133 Base-Backbone interact. energy: -0.005 local terms energy: -154.033813 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -596.565611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.571086 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -167.343 Base-Backbone interact. energy: 0.879 local terms energy: -161.722954 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -591.362998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518719 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.252 local terms energy: -154.655256 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -575.133704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.133704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598137 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.133195 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.807 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -574.980374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.980374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098535 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.005 local terms energy: -146.572344 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -558.953616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.953616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604355 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.000 local terms energy: -138.472702 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -457.674913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.674913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207693 (E_RNA) where: Base-Base interactions energy: -351.414 where: short stacking energy: -122.255 Base-Backbone interact. energy: 1.253 local terms energy: -108.046262 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -605.655147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.655147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.940041 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.001 local terms energy: -167.097777 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -595.390992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788610 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.010 local terms energy: -165.247513 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -590.445545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.445545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682843 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.004 local terms energy: -155.353709 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -584.077730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414880 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -159.133171 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.322 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: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -591.528320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.528320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553374 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.043 local terms energy: -165.670322 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -585.410042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.410042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896790 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.002 local terms energy: -151.208483 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.087 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: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -566.958308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.359204 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.024 local terms energy: -146.696453 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -561.845127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976603 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.001 local terms energy: -148.525109 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -557.118654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.118654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.394563 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -156.746 Base-Backbone interact. energy: 1.028 local terms energy: -143.831679 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -50.549 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: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -458.216546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.216546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.457237 (E_RNA) where: Base-Base interactions energy: -340.285 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.221 local terms energy: -120.950912 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -609.684826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.684826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.083453 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.587 local terms energy: -170.061713 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -609.364825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.364825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.552905 (E_RNA) where: Base-Base interactions energy: -445.476 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.008 local terms energy: -165.078647 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -595.917407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.917407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.246070 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.003 local terms energy: -163.641778 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -585.896404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.896404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.356680 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.005 local terms energy: -149.958676 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -579.840075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.149060 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.001 local terms energy: -156.501561 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -575.105187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.344717 (E_RNA) where: Base-Base interactions energy: -421.130 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.001 local terms energy: -154.213425 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -570.981323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.179584 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -163.479 Base-Backbone interact. energy: 0.910 local terms energy: -147.255061 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -562.977236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.977236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.429608 (E_RNA) where: Base-Base interactions energy: -405.684 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.001 local terms energy: -157.745147 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -51.569 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -562.700430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.053520 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -157.456 Base-Backbone interact. energy: 0.693 local terms energy: -146.968354 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -483.166553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.166553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.821644 (E_RNA) where: Base-Base interactions energy: -356.689 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.522 local terms energy: -127.610376 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 1.655 (S_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: 233 Temperature: 0.900000 Total energy: -608.878864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.878864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031314 (E_RNA) where: Base-Base interactions energy: -442.498 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.003 local terms energy: -166.530001 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.495 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -601.418563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.418563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715593 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -176.664 Base-Backbone interact. energy: 0.226 local terms energy: -153.950892 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -599.132925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770094 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.178 local terms energy: -167.904165 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -592.921230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.921230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.184135 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.001 local terms energy: -154.244220 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -584.315265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.660572 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.003 local terms energy: -149.355603 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -573.933111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.933111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.416568 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.001 local terms energy: -143.859302 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -565.838730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.838730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000588 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.043 local terms energy: -132.092751 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -561.595294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.595294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041344 (E_RNA) where: Base-Base interactions energy: -407.957 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.000 local terms energy: -154.084013 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -561.503050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.503050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.825711 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.412 local terms energy: -143.597945 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -46.850 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -492.860586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.860586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.607158 (E_RNA) where: Base-Base interactions energy: -363.620 where: short stacking energy: -127.473 Base-Backbone interact. energy: -0.188 local terms energy: -129.799194 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -38.098 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: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -610.239343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.239343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.350587 (E_RNA) where: Base-Base interactions energy: -448.601 where: short stacking energy: -175.624 Base-Backbone interact. energy: -0.003 local terms energy: -161.746198 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -601.017250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.017250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.249420 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.004 local terms energy: -160.802807 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -597.635109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.836198 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.001 local terms energy: -160.660204 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -586.925963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.925963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.351871 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.001 local terms energy: -155.650871 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.853 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -589.004406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.370398 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.003 local terms energy: -153.776020 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -566.163121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600477 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.003 local terms energy: -138.969285 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -566.983557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.455504 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -168.233 Base-Backbone interact. energy: 0.503 local terms energy: -137.357989 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -571.389276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.389276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.799784 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.001 local terms energy: -146.601233 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -48.372 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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -558.151484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.151484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688334 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.001 local terms energy: -147.217908 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -442.728558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.728558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.424661 (E_RNA) where: Base-Base interactions energy: -340.538 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.592 local terms energy: -109.439703 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.179105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380552 (E_RNA) where: Base-Base interactions energy: -449.647 where: short stacking energy: -172.546 Base-Backbone interact. energy: 0.045 local terms energy: -159.778793 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -608.021442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.021442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288281 (E_RNA) where: Base-Base interactions energy: -443.418 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.001 local terms energy: -164.869472 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -51.508 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -600.694450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.694450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933897 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -173.652 Base-Backbone interact. energy: -0.001 local terms energy: -166.390811 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -590.163339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.543770 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.002 local terms energy: -154.687028 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -586.720721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811939 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.001 local terms energy: -153.639776 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -51.817 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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -574.344087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.344087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.609820 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.007 local terms energy: -152.531144 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -568.191596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.191596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.598271 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.299 local terms energy: -149.299422 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -559.177431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325276 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.005 local terms energy: -150.956225 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -550.047422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660760 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.008 local terms energy: -148.206093 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -47.647 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: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -436.990020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.990020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.057586 (E_RNA) where: Base-Base interactions energy: -328.374 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.326 local terms energy: -111.900533 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -609.714586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.714586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933924 (E_RNA) where: Base-Base interactions energy: -443.975 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.001 local terms energy: -165.957493 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.166 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: 236 Temperature: 0.950000 Total energy: -597.873339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084983 (E_RNA) where: Base-Base interactions energy: -436.603 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.001 local terms energy: -161.481275 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.923 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -601.415660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.508627 (E_RNA) where: Base-Base interactions energy: -445.837 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.006 local terms energy: -155.665451 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.442 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -602.253083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.253083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423438 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.003 local terms energy: -163.133974 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -594.264478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380635 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.002 local terms energy: -158.477561 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -51.225 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: 236 Temperature: 1.150000 Total energy: -571.881781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.881781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.213750 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.004 local terms energy: -150.901214 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -569.346392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850202 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.123 local terms energy: -150.079700 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -560.479023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923767 (E_RNA) where: Base-Base interactions energy: -408.447 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.002 local terms energy: -152.474416 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -552.661254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.661254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.157760 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.281 local terms energy: -137.540428 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -47.741 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -453.393115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.393115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.488599 (E_RNA) where: Base-Base interactions energy: -339.605 where: short stacking energy: -138.507 Base-Backbone interact. energy: 4.707 local terms energy: -123.590236 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -614.419539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.419539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.650906 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -174.569 Base-Backbone interact. energy: -0.000 local terms energy: -167.632988 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -51.996 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: 237 Temperature: 0.950000 Total energy: -602.105113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381828 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.051 local terms energy: -164.066770 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -600.010273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.609354 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.002 local terms energy: -161.599443 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.449 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: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -594.850740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.850740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.379498 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.015 local terms energy: -160.197018 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -593.395489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.395489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580316 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.124 local terms energy: -155.342731 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -582.533453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.533453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.921747 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.004 local terms energy: -158.892337 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -569.689422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968834 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.002 local terms energy: -151.534816 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -560.612729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922195 (E_RNA) where: Base-Base interactions energy: -414.195 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.054 local terms energy: -146.672910 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.273 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: 237 Temperature: 1.300000 Total energy: -565.272375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872697 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.005 local terms energy: -157.374934 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -447.888692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.888692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.453761 (E_RNA) where: Base-Base interactions energy: -343.662 where: short stacking energy: -121.325 Base-Backbone interact. energy: 0.245 local terms energy: -111.036297 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 6.565 (S_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: 238 Temperature: 0.900000 Total energy: -603.814043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.814043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.008244 (E_RNA) where: Base-Base interactions energy: -442.041 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.004 local terms energy: -161.962931 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.301 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -606.761453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.761453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.870940 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.001 local terms energy: -166.080984 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -50.019 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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -595.520108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.520108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753777 (E_RNA) where: Base-Base interactions energy: -435.951 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.002 local terms energy: -159.800435 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.245 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -595.184707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283009 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.015 local terms energy: -154.997485 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -586.281887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.281887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609926 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.005 local terms energy: -155.452627 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -587.882638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.882638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144033 (E_RNA) where: Base-Base interactions energy: -441.166 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.011 local terms energy: -147.191819 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -574.694387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176842 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.002 local terms energy: -150.457904 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -563.701309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824603 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.001 local terms energy: -148.345580 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.677 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -561.715705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.715705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029475 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.010 local terms energy: -141.250449 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.662 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: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -436.913034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.913034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.039178 (E_RNA) where: Base-Base interactions energy: -336.910 where: short stacking energy: -118.266 Base-Backbone interact. energy: 7.897 local terms energy: -111.026139 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -612.652221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.652221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.842611 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.000 local terms energy: -171.794565 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -601.875758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.875758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.982429 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.001 local terms energy: -167.140398 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -598.885006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019243 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.001 local terms energy: -160.420654 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -583.555988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121388 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.001 local terms energy: -158.889104 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -586.621296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346639 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.023 local terms energy: -157.380189 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -577.198952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441468 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.002 local terms energy: -155.450039 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -573.417835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.417835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.712122 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.003 local terms energy: -150.737319 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.195 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: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -550.694695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.694695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.263287 (E_RNA) where: Base-Base interactions energy: -407.030 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.003 local terms energy: -144.231168 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.469 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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -552.659968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.659968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.363888 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.001 local terms energy: -145.337620 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -47.210 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -435.811896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.811896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.283158 (E_RNA) where: Base-Base interactions energy: -320.012 where: short stacking energy: -121.837 Base-Backbone interact. energy: -1.042 local terms energy: -117.228771 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -606.474771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.474771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.605155 (E_RNA) where: Base-Base interactions energy: -447.353 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.004 local terms energy: -159.248325 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -605.179105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.179105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.403714 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.003 local terms energy: -163.938756 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -53.064 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: 240 Temperature: 1.000000 Total energy: -590.077750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398408 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.001 local terms energy: -158.603702 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -593.692820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.950771 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.001 local terms energy: -165.992719 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -588.365841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.365841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.720555 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.122 local terms energy: -154.988543 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -578.409306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.409306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722636 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.004 local terms energy: -154.669904 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -557.997099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.997099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144220 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.041 local terms energy: -133.947043 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.928 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -568.651936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.930738 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -161.591 Base-Backbone interact. energy: 1.539 local terms energy: -154.847645 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -566.530875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972248 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.002 local terms energy: -154.706817 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -437.036992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.036992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.065559 (E_RNA) where: Base-Base interactions energy: -312.926 where: short stacking energy: -117.460 Base-Backbone interact. energy: 2.453 local terms energy: -132.592729 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -611.708889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.708889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.882651 (E_RNA) where: Base-Base interactions energy: -449.831 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.007 local terms energy: -162.044604 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -606.210547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.210547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.418272 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.051 local terms energy: -168.598939 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -51.062 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -590.718603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796001 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.002 local terms energy: -157.476623 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -586.899396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.899396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436651 (E_RNA) where: Base-Base interactions energy: -423.854 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.123 local terms energy: -163.517836 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -591.372611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571211 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.000 local terms energy: -158.794723 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -571.298898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621389 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.006 local terms energy: -146.863962 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -572.506786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.838074 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.017 local terms energy: -145.387955 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -559.593743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.801304 (E_RNA) where: Base-Base interactions energy: -415.455 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.002 local terms energy: -144.354820 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -558.049806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.049806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.331894 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.004 local terms energy: -144.441702 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -49.227 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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -426.461610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.461610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.397838 (E_RNA) where: Base-Base interactions energy: -317.315 where: short stacking energy: -116.505 Base-Backbone interact. energy: 1.099 local terms energy: -115.181843 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -604.614651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.853003 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.003 local terms energy: -161.370894 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -50.986 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -604.683645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.683645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.745262 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.001 local terms energy: -166.093846 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -51.564 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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -591.281256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595087 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.001 local terms energy: -156.474691 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.576 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -582.289458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724382 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.211 local terms energy: -148.889751 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -579.756640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022473 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.004 local terms energy: -144.876143 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.616 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -573.232631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.232631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.565596 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.031 local terms energy: -138.052850 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -567.998489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.998489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.098147 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.414 local terms energy: -143.635680 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -567.879133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.879133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233392 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.001 local terms energy: -156.732075 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.297 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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -548.912113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.912113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.402590 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.008 local terms energy: -138.320896 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -46.954 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -456.230349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.230349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.273264 (E_RNA) where: Base-Base interactions energy: -325.021 where: short stacking energy: -112.740 Base-Backbone interact. energy: 1.235 local terms energy: -133.488000 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -35.454 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: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -604.248578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.248578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.374712 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.580 local terms energy: -165.350058 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -589.038120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325448 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.001 local terms energy: -161.280863 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -606.590174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.590174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.708615 (E_RNA) where: Base-Base interactions energy: -440.455 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.003 local terms energy: -166.251121 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -578.244320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.244320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.493584 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.002 local terms energy: -160.482177 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -581.309264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.309264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993521 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.042 local terms energy: -152.609199 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -574.008310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412236 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.088 local terms energy: -150.044003 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -564.270381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.270381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.636089 (E_RNA) where: Base-Base interactions energy: -418.118 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.005 local terms energy: -146.512834 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -568.300440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701985 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.001 local terms energy: -145.429031 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -553.117727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.117727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361214 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.001 local terms energy: -140.809013 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -48.358 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -430.173622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.173622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.975609 (E_RNA) where: Base-Base interactions energy: -319.020 where: short stacking energy: -120.020 Base-Backbone interact. energy: 3.881 local terms energy: -123.836666 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 8.802 (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: 244 Temperature: 0.900000 Total energy: -609.831116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.831116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.882522 (E_RNA) where: Base-Base interactions energy: -444.177 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.002 local terms energy: -165.744884 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -589.341665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465074 (E_RNA) where: Base-Base interactions energy: -435.836 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.001 local terms energy: -153.628379 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -586.020161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.222805 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.001 local terms energy: -156.025284 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -586.818492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364136 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.001 local terms energy: -158.110726 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.771 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -596.157512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.157512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426392 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.574 local terms energy: -165.089782 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -48.690 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -575.832313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102578 (E_RNA) where: Base-Base interactions energy: -427.855 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.412 local terms energy: -148.785953 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -573.083137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429272 (E_RNA) where: Base-Base interactions energy: -425.167 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.001 local terms energy: -148.261273 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -557.823497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.823497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.276461 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.163 local terms energy: -155.247794 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -432.105421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.105421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.552274 (E_RNA) where: Base-Base interactions energy: -316.365 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.325 local terms energy: -122.862378 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 7.447 (S_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: 244 Temperature: 1.350000 Total energy: -550.607875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.607875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.966910 (E_RNA) where: Base-Base interactions energy: -401.760 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.156 local terms energy: -149.050990 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -48.517 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: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -606.331485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.331485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542168 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.044 local terms energy: -163.528279 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.645 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -598.753874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.753874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904314 (E_RNA) where: Base-Base interactions energy: -440.103 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.001 local terms energy: -158.799793 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.762 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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -596.688291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.688291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.957670 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.124 local terms energy: -153.172184 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -51.230 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: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -598.218002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.218002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524680 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.002 local terms energy: -158.205348 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.510 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: 245 Temperature: 1.100000 Total energy: -594.078973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.078973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471051 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.001 local terms energy: -156.341912 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -572.584450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.664429 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.001 local terms energy: -150.339576 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -49.935 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -577.286736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.805599 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.001 local terms energy: -152.297718 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -566.195879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.195879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.411453 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.018 local terms energy: -138.398001 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -433.131705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.131705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.204690 (E_RNA) where: Base-Base interactions energy: -325.205 where: short stacking energy: -120.030 Base-Backbone interact. energy: -0.737 local terms energy: -114.262867 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -543.408101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.408101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.869897 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.003 local terms energy: -125.949716 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -603.914167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.914167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134350 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.002 local terms energy: -161.338462 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -603.270677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.270677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.588926 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -174.216 Base-Backbone interact. energy: -0.003 local terms energy: -161.779386 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -600.466486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.584411 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.000 local terms energy: -162.798545 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -591.375643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.766261 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.000 local terms energy: -155.630860 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -574.927914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251861 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.004 local terms energy: -147.770770 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -562.393177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513033 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.005 local terms energy: -138.584597 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -580.178048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.286143 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.003 local terms energy: -153.093017 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -577.252221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.252221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654202 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.001 local terms energy: -150.949370 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.732 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: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -551.623807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.623807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.828145 (E_RNA) where: Base-Base interactions energy: -403.934 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.594 local terms energy: -147.299744 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -47.195 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -427.831195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.831195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.266696 (E_RNA) where: Base-Base interactions energy: -311.305 where: short stacking energy: -111.691 Base-Backbone interact. energy: 2.200 local terms energy: -123.161436 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -28.392 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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -605.662571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.662571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.752066 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.289 local terms energy: -167.115733 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -608.699144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.699144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.965343 (E_RNA) where: Base-Base interactions energy: -438.080 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.289 local terms energy: -170.739868 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -595.320084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.320084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.465768 (E_RNA) where: Base-Base interactions energy: -446.704 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.003 local terms energy: -148.758842 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -584.958385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.958385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.348673 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.006 local terms energy: -152.601435 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -579.216124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762457 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.041 local terms energy: -154.222815 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -580.643176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.111025 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.002 local terms energy: -163.670036 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -565.283928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.587719 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.002 local terms energy: -141.321031 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -569.972801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275589 (E_RNA) where: Base-Base interactions energy: -428.662 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -141.613159 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.640 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -548.238701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.238701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.800868 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.006 local terms energy: -131.296197 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -445.716671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.716671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.465173 (E_RNA) where: Base-Base interactions energy: -334.493 where: short stacking energy: -121.547 Base-Backbone interact. energy: -0.353 local terms energy: -115.619287 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -611.238009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.238009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.481733 (E_RNA) where: Base-Base interactions energy: -446.712 where: short stacking energy: -173.421 Base-Backbone interact. energy: 0.448 local terms energy: -165.217774 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -52.851 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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -606.488060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.488060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805661 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.002 local terms energy: -164.419128 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -598.172847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.264933 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.002 local terms energy: -154.176452 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -596.148716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.148716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248903 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.003 local terms energy: -158.957042 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -50.466 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -589.772626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.084081 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.615 local terms energy: -160.598756 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -579.277398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.560577 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.239 local terms energy: -156.473638 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -561.777821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.777821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160123 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.008 local terms energy: -142.983715 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -48.636 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -560.489354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.489354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.083637 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.139 local terms energy: -149.846575 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -559.203674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.203674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808544 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.005 local terms energy: -149.414862 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.692 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -470.724117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.724117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.282834 (E_RNA) where: Base-Base interactions energy: -358.231 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.087 local terms energy: -113.965291 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.503507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.503507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.561918 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.003 local terms energy: -167.553566 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -52.321 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -606.504607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.759100 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.001 local terms energy: -160.605369 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.705 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -596.074901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.074901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310214 (E_RNA) where: Base-Base interactions energy: -447.661 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.001 local terms energy: -152.015199 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -593.225572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298173 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.001 local terms energy: -160.431954 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -47.921 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: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -580.948215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.948215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123707 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.253 local terms energy: -157.733913 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.953 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -568.155369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.155369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316308 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.157 local terms energy: -144.640446 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -571.283445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.283445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616767 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.001 local terms energy: -157.327074 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.008 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -553.577941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.577941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058904 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.079 local terms energy: -144.618194 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -556.783800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.370043 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.047 local terms energy: -151.618333 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.852 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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -442.727579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.727579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.728442 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -137.180 Base-Backbone interact. energy: 0.077 local terms energy: -100.766212 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 7.001 (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: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -608.492035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.492035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.549817 (E_RNA) where: Base-Base interactions energy: -448.813 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.001 local terms energy: -159.735730 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.871 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: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -600.372321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406679 (E_RNA) where: Base-Base interactions energy: -444.178 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.003 local terms energy: -156.860780 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -599.361173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574917 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.001 local terms energy: -157.846903 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -50.740 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -586.662918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.778800 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.009 local terms energy: -156.935132 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -589.681208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.920702 (E_RNA) where: Base-Base interactions energy: -438.775 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.000 local terms energy: -151.145168 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -568.661524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.661524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044295 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.001 local terms energy: -146.430051 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -562.287364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.287364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.442377 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.006 local terms energy: -148.596732 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -572.005975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.005975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.410968 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.003 local terms energy: -158.374276 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -550.873636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.873636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.278717 (E_RNA) where: Base-Base interactions energy: -416.941 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.015 local terms energy: -134.322637 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -50.312 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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -446.565998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.565998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.882465 (E_RNA) where: Base-Base interactions energy: -346.357 where: short stacking energy: -126.878 Base-Backbone interact. energy: 8.756 local terms energy: -111.281929 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -616.315175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.315175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.353650 (E_RNA) where: Base-Base interactions energy: -447.851 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.003 local terms energy: -168.499472 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -606.927297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.927297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.165616 (E_RNA) where: Base-Base interactions energy: -437.670 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.001 local terms energy: -169.494531 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -592.409156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.409156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.741681 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.001 local terms energy: -154.006209 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.202 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -584.759531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918763 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.001 local terms energy: -145.050042 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -579.664079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928705 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.001 local terms energy: -151.427856 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -581.541455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.755808 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -164.939 Base-Backbone interact. energy: 0.011 local terms energy: -145.310748 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -568.883433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.504917 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.241 local terms energy: -149.300648 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -561.923385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.923385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.213053 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.174 local terms energy: -149.826173 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -567.225739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361167 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.001 local terms energy: -145.149589 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.876 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -454.904886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.904886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.221136 (E_RNA) where: Base-Base interactions energy: -336.674 where: short stacking energy: -127.208 Base-Backbone interact. energy: 0.466 local terms energy: -123.013803 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -610.391337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.494225 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.000 local terms energy: -164.372583 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -603.304050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.304050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327574 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.001 local terms energy: -162.329576 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -602.660409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.660409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902497 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.026 local terms energy: -166.584353 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.392 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: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -587.761646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.927639 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -153.933896 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -588.861131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135852 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -170.075 Base-Backbone interact. energy: 1.153 local terms energy: -157.579921 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.633 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: 252 Temperature: 1.150000 Total energy: -581.598093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.833104 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.004 local terms energy: -153.387295 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -568.498134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.498134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996442 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.014 local terms energy: -155.053392 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -556.907703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.907703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418735 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.000 local terms energy: -149.055271 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -551.792188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.792188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.359826 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.004 local terms energy: -137.519761 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -466.596905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.841115 (E_RNA) where: Base-Base interactions energy: -353.722 where: short stacking energy: -122.634 Base-Backbone interact. energy: 1.478 local terms energy: -117.597347 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -623.773324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.773324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.949175 (E_RNA) where: Base-Base interactions energy: -451.573 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.001 local terms energy: -172.375489 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -597.273471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401609 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.043 local terms energy: -166.433370 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.253 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -593.870108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197914 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.239 local terms energy: -155.701131 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.712 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -587.430265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.903617 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -157.836012 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.761 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -577.521401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.611236 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.001 local terms energy: -151.872844 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -576.625681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.625681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094844 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.004 local terms energy: -153.894778 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -48.920 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -562.134300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593090 (E_RNA) where: Base-Base interactions energy: -421.184 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.002 local terms energy: -141.739787 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.459 (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: 253 Temperature: 1.250000 Total energy: -558.491052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.491052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.680319 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.002 local terms energy: -133.403947 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -558.746254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.147734 (E_RNA) where: Base-Base interactions energy: -420.261 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.006 local terms energy: -138.880436 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -46.855 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -443.885878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.885878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.470782 (E_RNA) where: Base-Base interactions energy: -342.109 where: short stacking energy: -122.734 Base-Backbone interact. energy: -0.751 local terms energy: -101.611095 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -31.574 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -598.803509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.803509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059576 (E_RNA) where: Base-Base interactions energy: -443.255 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.001 local terms energy: -155.804103 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -590.384355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561461 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -167.901 Base-Backbone interact. energy: 0.338 local terms energy: -157.908719 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -606.384231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.384231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426837 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.009 local terms energy: -166.160945 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -581.387037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.387037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572363 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.001 local terms energy: -144.464954 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -47.740 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: 254 Temperature: 1.100000 Total energy: -574.761635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.761635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.085066 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.001 local terms energy: -154.635967 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -578.547626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.547626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.996177 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.240 local terms energy: -152.403998 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.855 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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -568.886946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.886946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201548 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.167 local terms energy: -146.712450 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -561.231454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.231454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.965809 (E_RNA) where: Base-Base interactions energy: -412.339 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.331 local terms energy: -149.771929 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -570.680975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.680975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.049670 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.018 local terms energy: -153.083613 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.051 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -464.288201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.288201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.567561 (E_RNA) where: Base-Base interactions energy: -340.775 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.630 local terms energy: -126.162638 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -604.307964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680391 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.241 local terms energy: -160.631390 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -600.188911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.467206 (E_RNA) where: Base-Base interactions energy: -440.863 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.001 local terms energy: -159.603048 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.329171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.808944 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.281 local terms energy: -160.122908 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.070 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -588.847488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.847488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063301 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.001 local terms energy: -153.467687 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.932 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -590.580553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.995613 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.041 local terms energy: -158.325932 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -562.829358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.829358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679854 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.002 local terms energy: -150.156614 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -571.699013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.699013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953894 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.002 local terms energy: -144.971949 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -555.718863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235523 (E_RNA) where: Base-Base interactions energy: -420.618 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.124 local terms energy: -135.493104 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -546.299877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.299877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569726 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.046 local terms energy: -138.699861 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -468.518183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.518183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.708904 (E_RNA) where: Base-Base interactions energy: -343.697 where: short stacking energy: -126.015 Base-Backbone interact. energy: 0.045 local terms energy: -126.056736 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -607.805667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.805667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.201897 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.005 local terms energy: -170.538669 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -612.693486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.693486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.820441 (E_RNA) where: Base-Base interactions energy: -446.083 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.001 local terms energy: -166.736547 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -51.352 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: 256 Temperature: 1.000000 Total energy: -598.080593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550375 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.075 local terms energy: -163.514595 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -50.258 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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -574.626135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273789 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.009 local terms energy: -154.255099 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -46.694 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: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -582.472725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.472725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.710406 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.019 local terms energy: -157.308503 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -579.661958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.060223 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.001 local terms energy: -150.215454 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -570.212993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.807712 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.042 local terms energy: -148.122067 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.875 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -553.845249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.845249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457728 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.001 local terms energy: -147.861937 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -539.107999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.107999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.002860 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.002 local terms energy: -137.959920 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -471.982916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.982916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.188478 (E_RNA) where: Base-Base interactions energy: -352.823 where: short stacking energy: -124.683 Base-Backbone interact. energy: 0.262 local terms energy: -120.627722 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -608.677728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.677728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.838116 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.001 local terms energy: -163.232947 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -604.337752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.337752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480297 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.001 local terms energy: -163.407858 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -585.155645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.155645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603984 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.001 local terms energy: -157.336742 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -45.847 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: 257 Temperature: 1.050000 Total energy: -582.487734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.766053 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.003 local terms energy: -150.277602 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -45.914 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: 257 Temperature: 1.100000 Total energy: -570.263821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.263821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.433150 (E_RNA) where: Base-Base interactions energy: -410.101 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.002 local terms energy: -160.331115 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.662932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.662932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020458 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.001 local terms energy: -145.752974 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -572.666029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.666029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.992843 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -173.199 Base-Backbone interact. energy: -0.001 local terms energy: -147.521709 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -546.165061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.165061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631142 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.059 local terms energy: -141.448889 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -535.875231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.875231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500618 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.018 local terms energy: -141.247884 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -458.108057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.108057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.474846 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -127.901 Base-Backbone interact. energy: 4.473 local terms energy: -119.098484 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -610.667365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.667365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764208 (E_RNA) where: Base-Base interactions energy: -446.166 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.241 local terms energy: -164.357463 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -594.288961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.288961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427012 (E_RNA) where: Base-Base interactions energy: -434.767 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.000 local terms energy: -159.660198 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -47.972 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: 258 Temperature: 1.000000 Total energy: -593.288504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604765 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.123 local terms energy: -157.953156 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -51.479 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -595.330817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548868 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.008 local terms energy: -157.330082 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -582.680768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076973 (E_RNA) where: Base-Base interactions energy: -422.318 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.404 local terms energy: -160.355022 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -572.860477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.860477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.339710 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.001 local terms energy: -152.938963 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.078 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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -551.926882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.926882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063231 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.036 local terms energy: -148.747217 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -48.519 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -559.576804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.111272 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.001 local terms energy: -153.826062 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -45.828 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -543.054221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.054221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.380220 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.528 local terms energy: -131.721868 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -483.285264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.285264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.928160 (E_RNA) where: Base-Base interactions energy: -352.895 where: short stacking energy: -142.060 Base-Backbone interact. energy: 1.455 local terms energy: -135.488486 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -609.597392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.597392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.738922 (E_RNA) where: Base-Base interactions energy: -436.884 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.041 local terms energy: -172.814289 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -597.432700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.432700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850886 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.001 local terms energy: -163.435619 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -592.715485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.928406 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.002 local terms energy: -154.867647 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -586.084513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.084513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.370713 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.003 local terms energy: -157.877368 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -590.713690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.156597 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.011 local terms energy: -160.352114 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -51.496 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: 259 Temperature: 1.150000 Total energy: -551.459921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587238 (E_RNA) where: Base-Base interactions energy: -406.444 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.004 local terms energy: -145.139480 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -47.517 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: 259 Temperature: 1.200000 Total energy: -567.488392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.488392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.830210 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.280 local terms energy: -151.261089 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -46.879 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: 259 Temperature: 1.250000 Total energy: -551.763501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.763501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.332607 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.626 local terms energy: -150.088229 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -47.590 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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -561.189073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.189073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.774524 (E_RNA) where: Base-Base interactions energy: -411.083 where: short stacking energy: -157.154 Base-Backbone interact. energy: 0.612 local terms energy: -151.304280 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -495.318905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.318905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.065334 (E_RNA) where: Base-Base interactions energy: -354.945 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.431 local terms energy: -140.689167 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -37.454 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.526857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.526857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.690207 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.156 local terms energy: -164.823261 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -618.459539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.459539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.594145 (E_RNA) where: Base-Base interactions energy: -452.538 where: short stacking energy: -175.985 Base-Backbone interact. energy: -0.122 local terms energy: -165.934471 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -53.928 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -594.208743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463761 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.001 local terms energy: -165.604197 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -581.153265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.153265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351004 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.001 local terms energy: -153.620407 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.070 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -588.834274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302429 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.009 local terms energy: -160.807358 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -552.306130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.306130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.612320 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.242 local terms energy: -135.282997 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -45.393 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -576.628030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.866968 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.002 local terms energy: -153.394657 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -48.487 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -567.120491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.777146 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.002 local terms energy: -149.315392 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -556.899283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.899283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.240523 (E_RNA) where: Base-Base interactions energy: -415.712 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.041 local terms energy: -141.487600 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -46.917 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -489.934345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.934345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.636013 (E_RNA) where: Base-Base interactions energy: -347.685 where: short stacking energy: -135.716 Base-Backbone interact. energy: 0.743 local terms energy: -144.694016 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -604.680303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.680303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.903610 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.001 local terms energy: -165.700454 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.413 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -605.371187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.371187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.526821 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.587 local terms energy: -167.397881 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.339 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: 261 Temperature: 1.000000 Total energy: -594.812105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949685 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.001 local terms energy: -168.318065 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -582.713278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.713278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900742 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.001 local terms energy: -152.979683 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -577.132871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471859 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.001 local terms energy: -159.565185 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -573.768410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.768410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064948 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.003 local terms energy: -145.136392 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.790 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: 261 Temperature: 1.200000 Total energy: -570.182819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.182819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.347456 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.001 local terms energy: -153.246645 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -566.728494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.728494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284926 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.258 local terms energy: -149.689685 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.414 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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -547.316500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.316500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682413 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.592 local terms energy: -140.743659 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -498.639332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.639332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.121080 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.226 local terms energy: -127.492791 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -608.765222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.765222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918423 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.122 local terms energy: -169.846398 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -594.380720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.380720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.973512 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.001 local terms energy: -163.677013 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.179 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: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -583.388854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.388854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.543663 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.005 local terms energy: -146.382740 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -583.674007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.674007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.012063 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.001 local terms energy: -150.020754 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -586.512172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665572 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.122 local terms energy: -149.575351 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.001 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -575.253291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.253291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.354499 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.135 local terms energy: -140.109400 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.908 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: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -562.438478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.032650 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.001 local terms energy: -140.329094 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -561.783421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.783421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530364 (E_RNA) where: Base-Base interactions energy: -410.683 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.000 local terms energy: -151.847141 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -509.930399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.930399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.416934 (E_RNA) where: Base-Base interactions energy: -378.738 where: short stacking energy: -144.428 Base-Backbone interact. energy: 0.617 local terms energy: -133.296423 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -547.188680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.706139 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.002 local terms energy: -137.188844 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.561 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -604.836201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.836201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.893285 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.163 local terms energy: -159.913725 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -599.686008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.686008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831157 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.005 local terms energy: -163.234954 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -587.378494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.496332 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.047 local terms energy: -150.561179 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -598.563628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973484 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.124 local terms energy: -169.547748 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.235 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: 263 Temperature: 1.100000 Total energy: -593.122630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.311694 (E_RNA) where: Base-Base interactions energy: -434.129 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.004 local terms energy: -159.179237 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -572.836569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140556 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.002 local terms energy: -155.651135 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.304 (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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -565.024447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142414 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.123 local terms energy: -142.888048 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -18.276 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: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -559.551455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.641332 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.294 local terms energy: -144.423986 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.991 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -512.174049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.174049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.765105 (E_RNA) where: Base-Base interactions energy: -383.979 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.954 local terms energy: -127.831655 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -39.629 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: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -557.320767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006466 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.006 local terms energy: -146.984113 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -49.962 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: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -599.463001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.463001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663516 (E_RNA) where: Base-Base interactions energy: -447.437 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.003 local terms energy: -152.223099 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -600.817273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.817273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426424 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -178.438 Base-Backbone interact. energy: -0.013 local terms energy: -164.668004 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -52.137 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: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -602.069441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.069441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171546 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.002 local terms energy: -162.509272 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -578.958232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.096505 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.122 local terms energy: -148.957557 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -51.324 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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -583.275365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714314 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.001 local terms energy: -153.144832 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -571.291548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844896 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -158.416 Base-Backbone interact. energy: 0.579 local terms energy: -155.702658 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -566.104369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.104369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.342321 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.006 local terms energy: -145.120924 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -557.407685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.407685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.639590 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -140.133885 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -554.511951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.511951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972358 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.039 local terms energy: -142.346098 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -481.309414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.309414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.518521 (E_RNA) where: Base-Base interactions energy: -363.678 where: short stacking energy: -136.140 Base-Backbone interact. energy: -0.773 local terms energy: -119.068022 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -610.195384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.195384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.317988 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.043 local terms energy: -171.091180 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -602.511753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.666117 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.001 local terms energy: -160.284082 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -592.606568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.606568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842099 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.001 local terms energy: -153.967258 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -588.097615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.508263 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.160 local terms energy: -157.525491 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.822 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -589.179832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.179832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387584 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.001 local terms energy: -157.680310 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -574.777943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050350 (E_RNA) where: Base-Base interactions energy: -419.137 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.023 local terms energy: -157.024453 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -554.356283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.356283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759463 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.004 local terms energy: -125.567279 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -560.665257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.665257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.205340 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -150.189613 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -548.205652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.306303 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.001 local terms energy: -139.611428 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -466.607318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.607318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.680841 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -132.211 Base-Backbone interact. energy: -0.238 local terms energy: -120.705792 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 6.074 (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: 266 Temperature: 0.900000 Total energy: -608.682857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.682857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.784058 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.004 local terms energy: -169.453450 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -51.474 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -595.923179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.271631 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.002 local terms energy: -163.875191 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -50.631 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -598.194998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.194998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.358324 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.001 local terms energy: -155.281909 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -587.896336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.896336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014068 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.000 local terms energy: -158.562194 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.547 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -575.774890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.774890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.281958 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.017 local terms energy: -151.833500 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.450 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: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -593.970733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.719567 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.006 local terms energy: -158.820210 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -570.193867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.193867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468028 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.003 local terms energy: -143.738250 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -567.839127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.839127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902505 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -159.641 Base-Backbone interact. energy: 1.881 local terms energy: -143.516640 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -45.976 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -555.391000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833005 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -156.010 Base-Backbone interact. energy: 0.867 local terms energy: -139.253848 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -454.776590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.776590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.326835 (E_RNA) where: Base-Base interactions energy: -333.643 where: short stacking energy: -125.765 Base-Backbone interact. energy: -0.871 local terms energy: -123.812605 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -39.058 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: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -613.753952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.753952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.881584 (E_RNA) where: Base-Base interactions energy: -450.335 where: short stacking energy: -175.372 Base-Backbone interact. energy: -0.001 local terms energy: -163.545389 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -51.145 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -600.123069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.123069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.398850 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.002 local terms energy: -160.205398 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -598.883373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.027512 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.002 local terms energy: -158.901898 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -579.548427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.548427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735416 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.001 local terms energy: -148.225333 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -580.357577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.357577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539598 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -157.090843 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -572.592499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.922051 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.247 local terms energy: -156.023941 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -561.850899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.850899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325033 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.001 local terms energy: -145.745481 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -51.323 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: 267 Temperature: 1.250000 Total energy: -548.446665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717171 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.043 local terms energy: -143.253579 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -556.437282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.588980 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -139.643775 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -49.252 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -469.162184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.162184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.484620 (E_RNA) where: Base-Base interactions energy: -346.878 where: short stacking energy: -130.210 Base-Backbone interact. energy: 2.096 local terms energy: -132.407961 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.894205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.894205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.218612 (E_RNA) where: Base-Base interactions energy: -441.646 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.321 local terms energy: -164.251848 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.624 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -599.527901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640552 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.002 local terms energy: -156.437376 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.388046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.563245 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.000 local terms energy: -157.403977 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -48.912 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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -599.218074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.306344 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.001 local terms energy: -163.939466 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -572.169843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.169843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309863 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.159 local terms energy: -140.513797 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -48.127 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -571.938391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.119027 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.240 local terms energy: -146.828471 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -577.917967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.296917 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.003 local terms energy: -140.294141 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -49.021 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: 268 Temperature: 1.250000 Total energy: -552.847735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.538106 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.001 local terms energy: -144.938923 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -556.400472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.400472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029887 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.001 local terms energy: -145.251602 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -482.262458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.262458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.984375 (E_RNA) where: Base-Base interactions energy: -361.000 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.357 local terms energy: -123.627303 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -604.026967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.026967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316561 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -175.158 Base-Backbone interact. energy: -0.009 local terms energy: -158.712101 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -49.794 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -597.195782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.555456 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.002 local terms energy: -163.406122 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.360 (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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -588.533897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.533897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653149 (E_RNA) where: Base-Base interactions energy: -441.210 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.001 local terms energy: -147.441995 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -590.436585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766671 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.002 local terms energy: -161.643320 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.697 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -572.818318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.937310 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.005 local terms energy: -139.135706 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -586.551589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.869006 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.002 local terms energy: -152.544343 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -563.606147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.606147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.808195 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.004 local terms energy: -146.099233 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -555.920931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.920931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.176021 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.002 local terms energy: -148.285364 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -553.337910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.704301 (E_RNA) where: Base-Base interactions energy: -410.048 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.004 local terms energy: -143.957260 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -451.414109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.414109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.406078 (E_RNA) where: Base-Base interactions energy: -348.119 where: short stacking energy: -125.113 Base-Backbone interact. energy: -0.114 local terms energy: -106.172679 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -608.377794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.377794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460182 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.010 local terms energy: -168.303517 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.082 (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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -602.364789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.384848 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.002 local terms energy: -160.754506 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -603.167732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.167732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350734 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.002 local terms energy: -161.548601 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.815 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -593.496169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.658071 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.010 local terms energy: -163.050739 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.515 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -581.574493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.574493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873735 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.002 local terms energy: -152.887227 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -584.171607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.171607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.607221 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -155.373218 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -46.930 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -569.403988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.403988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804006 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.059 local terms energy: -155.482172 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -561.543513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.543513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.671308 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.001 local terms energy: -140.603888 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -538.623566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.959602 (E_RNA) where: Base-Base interactions energy: -399.539 where: short stacking energy: -151.471 Base-Backbone interact. energy: 0.627 local terms energy: -140.242995 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -492.475577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.475577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.552371 (E_RNA) where: Base-Base interactions energy: -354.038 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.378 local terms energy: -140.289937 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -604.888361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.888361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.071120 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -174.015 Base-Backbone interact. energy: -0.002 local terms energy: -163.937106 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -612.450067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.450067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.557512 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.001 local terms energy: -165.405956 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -606.493045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.493045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.613905 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.002 local terms energy: -170.578194 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -592.723721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.723721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.118052 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.291 local terms energy: -158.334575 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.387 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: 271 Temperature: 1.100000 Total energy: -583.514643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.514643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617761 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.242 local terms energy: -157.357414 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -575.953147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.450862 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.004 local terms energy: -151.165046 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -570.658085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.658085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060799 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.001 local terms energy: -147.913493 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -556.522985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.522985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835871 (E_RNA) where: Base-Base interactions energy: -414.922 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.003 local terms energy: -142.331187 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -561.595967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.595967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.115007 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.041 local terms energy: -150.266118 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -500.127218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.127218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.663203 (E_RNA) where: Base-Base interactions energy: -377.765 where: short stacking energy: -132.199 Base-Backbone interact. energy: 4.414 local terms energy: -127.817257 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -617.537770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.537770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.758948 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.001 local terms energy: -172.209047 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -587.095549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205573 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.159 local terms energy: -149.395121 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -600.146845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.146845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.382575 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.002 local terms energy: -168.475754 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.956 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: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -595.215462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368495 (E_RNA) where: Base-Base interactions energy: -445.321 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.001 local terms energy: -150.046676 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -587.398075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775336 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.002 local terms energy: -155.803262 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -49.046 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: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -581.418917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.418917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913757 (E_RNA) where: Base-Base interactions energy: -441.262 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.241 local terms energy: -140.410905 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -9.103 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -567.920710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.920710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.371995 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.282 local terms energy: -148.400001 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -558.493673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688453 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.042 local terms energy: -140.081920 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -557.212043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.570525 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.296 local terms energy: -151.826467 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -475.608391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.608391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.511341 (E_RNA) where: Base-Base interactions energy: -355.495 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.166 local terms energy: -122.850366 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -611.377222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.377222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.509253 (E_RNA) where: Base-Base interactions energy: -447.319 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.000 local terms energy: -164.190418 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -50.696 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -597.933913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163362 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.519 local terms energy: -157.294644 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -592.115463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224619 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.003 local terms energy: -157.791404 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -590.414527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.414527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892157 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.201 local terms energy: -158.733657 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -586.726882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.775695 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.004 local terms energy: -151.760108 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -586.988751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221458 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.122 local terms energy: -157.294042 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -566.443324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.443324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.999396 (E_RNA) where: Base-Base interactions energy: -416.543 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.005 local terms energy: -150.451666 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -48.852 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -554.396101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.396101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758148 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.023 local terms energy: -128.867899 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -45.762 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: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -569.402860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.402860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.510558 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.002 local terms energy: -150.216176 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.738 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -489.328205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.328205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.715867 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.505 local terms energy: -112.975685 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -603.263009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430380 (E_RNA) where: Base-Base interactions energy: -443.620 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.043 local terms energy: -160.319315 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -605.848659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.970984 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -170.759 Base-Backbone interact. energy: 2.021 local terms energy: -164.205964 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -591.286337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.345701 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -155.090084 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -582.497656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.497656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843920 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.001 local terms energy: -153.706192 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.847 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: 274 Temperature: 1.100000 Total energy: -586.317475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902241 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.007 local terms energy: -163.245569 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -52.662 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -575.646076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894763 (E_RNA) where: Base-Base interactions energy: -424.711 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.002 local terms energy: -151.865964 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -568.489522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.999965 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.001 local terms energy: -145.976564 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.265 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: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -545.737577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.737577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.299882 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.008 local terms energy: -141.557706 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -47.605 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: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -567.152636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551115 (E_RNA) where: Base-Base interactions energy: -408.848 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.004 local terms energy: -158.699907 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.352 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -474.993846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.758762 (E_RNA) where: Base-Base interactions energy: -361.079 where: short stacking energy: -134.196 Base-Backbone interact. energy: -1.355 local terms energy: -113.324180 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -37.916 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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -607.247650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259484 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.001 local terms energy: -170.482265 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.012 (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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -608.411900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.496049 (E_RNA) where: Base-Base interactions energy: -443.155 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.001 local terms energy: -165.340647 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -52.593 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: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -598.795821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.049475 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.007 local terms energy: -163.096898 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.828 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -587.965175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.965175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.169012 (E_RNA) where: Base-Base interactions energy: -435.048 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.001 local terms energy: -153.120198 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.422 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: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -583.749554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884055 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.280 local terms energy: -155.996966 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.020 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: 275 Temperature: 1.150000 Total energy: -568.834296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.834296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.398899 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.003 local terms energy: -160.314030 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -564.041902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.041902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402041 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.007 local terms energy: -144.353120 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -571.744364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820425 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.003 local terms energy: -146.497131 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -46.956 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: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -553.774766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.774766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.482521 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.006 local terms energy: -143.828098 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -486.032054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.032054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.175439 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.293 local terms energy: -124.113689 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -614.121727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.121727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.298440 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.000 local terms energy: -166.339283 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -602.698685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.698685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944864 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.000 local terms energy: -162.570648 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -595.000264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.000264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202037 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.013 local terms energy: -164.758094 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.476 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -585.040783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.458008 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.482 local terms energy: -154.431885 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -572.359642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.439581 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.053 local terms energy: -158.703114 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -577.811053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.095246 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.002 local terms energy: -158.923208 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.283 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: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -561.796049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.796049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359021 (E_RNA) where: Base-Base interactions energy: -416.306 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.005 local terms energy: -146.047849 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -47.902 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -562.134010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555415 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.008 local terms energy: -148.719438 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -552.776765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.776765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.360318 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.089 local terms energy: -138.152301 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -464.782395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.782395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.012190 (E_RNA) where: Base-Base interactions energy: -348.278 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.914 local terms energy: -120.312975 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -608.075475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.075475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.239971 (E_RNA) where: Base-Base interactions energy: -446.599 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.086 local terms energy: -161.684556 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -601.881138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.092968 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.000 local terms energy: -163.997599 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -49.063 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -602.170667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.170667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.228356 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.002 local terms energy: -162.682565 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -592.797780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.013602 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.001 local terms energy: -159.605225 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.903 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: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -563.837492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226080 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.310 local terms energy: -147.482079 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -574.918935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.147663 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.001 local terms energy: -145.817912 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -50.788 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -563.843263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.843263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010420 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.006 local terms energy: -141.226191 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -561.729442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.843906 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.019 local terms energy: -135.520168 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -48.734 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -547.321337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.855227 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.010 local terms energy: -144.857786 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -470.246095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.322528 (E_RNA) where: Base-Base interactions energy: -349.031 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.769 local terms energy: -123.521892 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -613.533124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.533124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.612305 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.002 local terms energy: -170.856170 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -594.470049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.470049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726085 (E_RNA) where: Base-Base interactions energy: -440.369 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.001 local terms energy: -154.356877 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -600.757723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.757723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939615 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.046 local terms energy: -164.693202 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -53.034 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -588.983067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.983067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274026 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.001 local terms energy: -151.916469 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -47.968 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -579.254311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588070 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.048 local terms energy: -156.291878 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.985 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -568.242898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.242898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.827096 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.002 local terms energy: -144.154797 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -568.951116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.396758 (E_RNA) where: Base-Base interactions energy: -417.200 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.003 local terms energy: -152.193292 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -550.525801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.606552 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.006 local terms energy: -132.603966 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -542.024662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.024662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.202904 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.110 local terms energy: -138.658531 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -488.306620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.306620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.153785 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -130.660 Base-Backbone interact. energy: 0.058 local terms energy: -135.333662 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -613.859953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.859953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.959976 (E_RNA) where: Base-Base interactions energy: -445.720 where: short stacking energy: -172.737 Base-Backbone interact. energy: -0.002 local terms energy: -168.238059 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -598.642137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.763106 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.402 local terms energy: -166.240895 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -580.458203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.458203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.721653 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.001 local terms energy: -153.058973 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -593.733675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.733675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964714 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.002 local terms energy: -161.625955 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.547 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: 279 Temperature: 1.100000 Total energy: -590.474096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712175 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.006 local terms energy: -158.695696 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -578.558365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625165 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.036 local terms energy: -144.010125 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -566.446176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795243 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.044 local terms energy: -147.553226 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -48.699 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: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -555.510773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.510773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890415 (E_RNA) where: Base-Base interactions energy: -420.096 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.011 local terms energy: -135.783768 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -543.250628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.250628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.789086 (E_RNA) where: Base-Base interactions energy: -405.522 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.005 local terms energy: -138.284315 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -480.695751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.695751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.147887 (E_RNA) where: Base-Base interactions energy: -360.874 where: short stacking energy: -130.910 Base-Backbone interact. energy: 0.828 local terms energy: -121.102218 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -42.821 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: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -597.336910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.336910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345496 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.000 local terms energy: -157.850542 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -597.929427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.929427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.125453 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.006 local terms energy: -159.551653 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -593.285259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.285259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.564648 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.001 local terms energy: -158.064060 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.264 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -586.862334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367326 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.001 local terms energy: -166.045563 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -586.965362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.965362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175719 (E_RNA) where: Base-Base interactions energy: -433.907 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -153.267911 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -576.846840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195490 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.001 local terms energy: -154.350538 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -49.397 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: 280 Temperature: 1.200000 Total energy: -552.560703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.560703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.037257 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.010 local terms energy: -148.031453 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -536.569151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.569151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.088722 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.003 local terms energy: -140.628389 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -546.087906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.087906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.979609 (E_RNA) where: Base-Base interactions energy: -401.008 where: short stacking energy: -155.037 Base-Backbone interact. energy: 0.350 local terms energy: -146.396094 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -472.927344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.927344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.991943 (E_RNA) where: Base-Base interactions energy: -352.069 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.415 local terms energy: -123.664559 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -600.932366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.932366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141613 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.001 local terms energy: -158.136369 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -47.398 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -600.754344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.754344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.871148 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.042 local terms energy: -162.401866 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.832 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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -589.552676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.805142 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.042 local terms energy: -153.415137 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -588.311442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.502026 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.005 local terms energy: -156.964041 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -49.598 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -578.646720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.646720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048390 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.003 local terms energy: -147.536118 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -574.689773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.968936 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.157 local terms energy: -144.611718 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -566.785571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.157623 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.139 local terms energy: -153.870239 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -547.773748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.773748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.975830 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.007 local terms energy: -131.697138 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -556.575813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.575813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.971789 (E_RNA) where: Base-Base interactions energy: -407.615 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.004 local terms energy: -151.835459 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -484.240706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.240706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.904650 (E_RNA) where: Base-Base interactions energy: -359.136 where: short stacking energy: -126.965 Base-Backbone interact. energy: -1.291 local terms energy: -124.477265 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -38.146 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -601.666806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.666806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.754016 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.011 local terms energy: -161.349086 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -593.772413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165667 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.444 local terms energy: -157.519387 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.657 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: 282 Temperature: 1.000000 Total energy: -599.305621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.305621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693683 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.001 local terms energy: -164.131229 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -583.617598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146489 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.001 local terms energy: -154.353400 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -51.643 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -582.681377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997899 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.032 local terms energy: -154.556315 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.568 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -572.193250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.193250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.319389 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.001 local terms energy: -149.127451 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.302 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: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -564.851558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.851558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045489 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.001 local terms energy: -146.693230 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -568.836770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.836770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.151983 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.000 local terms energy: -137.705385 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -552.518616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.518616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617874 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.005 local terms energy: -136.726444 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.378 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -488.240321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.240321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.208198 (E_RNA) where: Base-Base interactions energy: -356.740 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.537 local terms energy: -131.931251 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.968 (S_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: 283 Temperature: 0.900000 Total energy: -612.124348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.124348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.201396 (E_RNA) where: Base-Base interactions energy: -448.500 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.002 local terms energy: -163.698832 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -52.764 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -597.717677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.717677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.017080 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.001 local terms energy: -161.407152 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -591.621479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.621479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809636 (E_RNA) where: Base-Base interactions energy: -430.142 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.004 local terms energy: -161.663258 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -590.444199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849287 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.006 local terms energy: -162.045397 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -577.757438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.757438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995106 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.009 local terms energy: -155.752813 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.631 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -582.884423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.884423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300814 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -146.803041 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -568.365847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.365847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.554247 (E_RNA) where: Base-Base interactions energy: -408.860 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.000 local terms energy: -162.410471 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -559.470741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.470741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.875318 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.008 local terms energy: -147.576540 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -558.469294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.968047 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -160.155 Base-Backbone interact. energy: 0.213 local terms energy: -138.931213 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -480.147732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.147732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.268636 (E_RNA) where: Base-Base interactions energy: -364.096 where: short stacking energy: -134.011 Base-Backbone interact. energy: -0.084 local terms energy: -119.110134 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -601.330013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.330013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802355 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.001 local terms energy: -157.327139 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -604.037542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.187865 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.001 local terms energy: -170.619755 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -48.114 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: 284 Temperature: 1.000000 Total energy: -599.770819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985924 (E_RNA) where: Base-Base interactions energy: -438.054 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.003 local terms energy: -161.929468 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -51.583 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: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -585.553404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.553404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311329 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.004 local terms energy: -160.024498 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.980 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: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -583.370959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519655 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.001 local terms energy: -155.419465 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.108 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: 284 Temperature: 1.150000 Total energy: -567.909376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.909376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.051812 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.049 local terms energy: -146.411049 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -572.354885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.354885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505020 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.012 local terms energy: -145.032176 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -561.846666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.846666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.406371 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.020 local terms energy: -143.659793 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -567.900040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.900040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.495513 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.000 local terms energy: -147.961478 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.260 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: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -475.989036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.178907 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -129.383 Base-Backbone interact. energy: 1.057 local terms energy: -118.222639 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -605.349223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.407450 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.005 local terms energy: -165.886642 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.054 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: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -606.502799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.502799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767725 (E_RNA) where: Base-Base interactions energy: -439.055 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.001 local terms energy: -167.711539 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -600.011732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.011732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.478230 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.000 local terms energy: -163.664865 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -594.142513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.142513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387285 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.289 local terms energy: -163.629694 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -579.795282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.264020 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.157 local terms energy: -154.496332 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.388 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: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -574.505290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.505290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663905 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.000 local terms energy: -153.788659 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -574.169839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.169839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.641964 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.001 local terms energy: -154.446368 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -571.201789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.201789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.344339 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.127 local terms energy: -143.036257 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -570.289333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.289333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.884251 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.002 local terms energy: -150.549930 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -500.366714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.366714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.726436 (E_RNA) where: Base-Base interactions energy: -376.835 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.146 local terms energy: -123.745274 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -43.070 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: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -611.444539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.444539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.528909 (E_RNA) where: Base-Base interactions energy: -449.366 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.001 local terms energy: -162.161532 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.792 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -606.316199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.316199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388512 (E_RNA) where: Base-Base interactions energy: -436.533 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.001 local terms energy: -169.854204 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.410136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.410136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.875439 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.002 local terms energy: -165.472172 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.950 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: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -588.553588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.553588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732416 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.070 local terms energy: -161.648605 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.046 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -575.978406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375565 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.007 local terms energy: -150.348405 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -570.846566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.846566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066833 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.002 local terms energy: -144.037066 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -46.054 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: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -574.271200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559399 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.044 local terms energy: -150.728776 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -569.179150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.179150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754885 (E_RNA) where: Base-Base interactions energy: -418.274 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.157 local terms energy: -151.346282 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -555.010311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.010311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418194 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.013 local terms energy: -142.024774 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -494.929432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.929432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.702598 (E_RNA) where: Base-Base interactions energy: -364.218 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.926 local terms energy: -131.558143 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -611.737128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.737128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.865346 (E_RNA) where: Base-Base interactions energy: -453.588 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.166 local terms energy: -158.111350 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -595.005500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.230201 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.000 local terms energy: -153.151193 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -51.810 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -600.270303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.270303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.357016 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.001 local terms energy: -160.710492 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -589.046603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.046603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246036 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.003 local terms energy: -157.982671 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -52.923 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -584.058283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453767 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.035 local terms energy: -148.716096 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -579.656723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.656723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.171549 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.000 local terms energy: -158.241812 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -572.665146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.665146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208317 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.004 local terms energy: -151.463132 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -566.518271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.092898 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.005 local terms energy: -155.360199 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.140 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -551.242870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784588 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.799 local terms energy: -151.501214 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -508.644123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.644123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.525246 (E_RNA) where: Base-Base interactions energy: -378.242 where: short stacking energy: -144.433 Base-Backbone interact. energy: 1.371 local terms energy: -132.725923 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -600.230902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480226 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.007 local terms energy: -157.284081 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -605.954026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.039526 (E_RNA) where: Base-Base interactions energy: -445.199 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.042 local terms energy: -160.798458 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.151 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -597.730283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972665 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.002 local terms energy: -158.331648 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.345 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -598.183975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387237 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -175.497 Base-Backbone interact. energy: -0.024 local terms energy: -164.536463 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -593.268123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.476284 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.001 local terms energy: -161.355722 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -567.299732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.299732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549760 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.022 local terms energy: -140.016460 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -573.150952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637691 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.291 local terms energy: -144.827025 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -562.751807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.128195 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.404 local terms energy: -142.928355 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -553.947126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.277418 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.018 local terms energy: -141.031204 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -49.330 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: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -503.406441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.406441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.653106 (E_RNA) where: Base-Base interactions energy: -378.605 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.860 local terms energy: -124.188612 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -39.759 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: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -599.430313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.430313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.495821 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.124 local terms energy: -160.166958 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -602.618020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.754139 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.000 local terms energy: -162.424753 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -596.393377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836712 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.000 local terms energy: -161.431667 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -591.891623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.891623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445637 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.049 local terms energy: -162.898371 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.283 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -590.542953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.542953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726318 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.003 local terms energy: -154.439824 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -570.414884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468711 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.043 local terms energy: -141.009740 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -47.564 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -568.054005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306248 (E_RNA) where: Base-Base interactions energy: -419.845 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.043 local terms energy: -148.418012 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -567.020244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.020244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361018 (E_RNA) where: Base-Base interactions energy: -425.775 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.004 local terms energy: -141.581762 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -48.533 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -558.603079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.603079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095288 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.043 local terms energy: -152.509533 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -493.033399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.033399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.553328 (E_RNA) where: Base-Base interactions energy: -378.224 where: short stacking energy: -137.880 Base-Backbone interact. energy: 0.433 local terms energy: -120.993164 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -607.724742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.724742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.090434 (E_RNA) where: Base-Base interactions energy: -444.206 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.250 local terms energy: -163.633936 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -51.494 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: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -597.776245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363426 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.000 local terms energy: -157.946499 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -595.182625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.182625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.920435 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.002 local terms energy: -174.407989 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -50.748 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -591.218747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.556627 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.077 local terms energy: -159.675125 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -578.221008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.221008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.887651 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.048 local terms energy: -150.453433 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -582.615087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.615087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899684 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.125 local terms energy: -152.110606 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.232 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -565.550377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.550377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.866973 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.133 local terms energy: -149.526196 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -48.396 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: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -580.610448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777254 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.004 local terms energy: -151.149245 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -50.912 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -550.858302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.858302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.306975 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.043 local terms energy: -139.115467 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -483.937293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.937293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.781484 (E_RNA) where: Base-Base interactions energy: -377.335 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.530 local terms energy: -107.645709 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -614.394937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.394937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.917228 (E_RNA) where: Base-Base interactions energy: -448.815 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.001 local terms energy: -166.101287 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -51.248 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -616.198315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.198315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.408947 (E_RNA) where: Base-Base interactions energy: -452.457 where: short stacking energy: -176.250 Base-Backbone interact. energy: -0.002 local terms energy: -163.949762 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -591.941023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080813 (E_RNA) where: Base-Base interactions energy: -436.404 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.026 local terms energy: -155.650433 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.058 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -582.396703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477207 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.003 local terms energy: -148.523154 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.224 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -588.542679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667086 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.001 local terms energy: -157.881418 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -579.448583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.733053 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -158.229 Base-Backbone interact. energy: 0.661 local terms energy: -160.357219 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -554.473479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.473479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675152 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.004 local terms energy: -139.093760 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -569.369696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.369696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685487 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.001 local terms energy: -151.438827 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -550.845788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.845788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.070069 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.295 local terms energy: -140.240620 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -479.207434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.207434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.301095 (E_RNA) where: Base-Base interactions energy: -361.122 where: short stacking energy: -123.783 Base-Backbone interact. energy: 1.593 local terms energy: -123.772663 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -610.425788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.425788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.534879 (E_RNA) where: Base-Base interactions energy: -446.942 where: short stacking energy: -175.221 Base-Backbone interact. energy: -0.001 local terms energy: -163.592028 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -52.262 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -601.512428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.512428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670212 (E_RNA) where: Base-Base interactions energy: -438.418 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.002 local terms energy: -163.250228 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -52.914 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -593.385222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729502 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.003 local terms energy: -165.797437 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.163 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -577.111509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241830 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.044 local terms energy: -151.961602 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -588.492099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797005 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -174.161 Base-Backbone interact. energy: -0.002 local terms energy: -149.469237 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -571.902713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.902713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339695 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.002 local terms energy: -146.001417 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -47.876 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: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -566.595594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.595594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.092942 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.001 local terms energy: -142.406838 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -575.188482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.188482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388653 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.006 local terms energy: -150.599511 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.954 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: 292 Temperature: 1.300000 Total energy: -505.031659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.031659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.299249 (E_RNA) where: Base-Base interactions energy: -380.826 where: short stacking energy: -143.925 Base-Backbone interact. energy: -1.263 local terms energy: -124.569943 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -542.150871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.150871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.921039 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.001 local terms energy: -143.740938 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -604.226650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.398239 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.003 local terms energy: -161.284773 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.818 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -610.375483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.375483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.027010 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.000 local terms energy: -173.961478 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -51.544 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: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -599.477765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.477765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.735305 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.002 local terms energy: -161.602905 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -601.435792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.435792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670016 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.000 local terms energy: -166.547238 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.468 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -579.653028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973679 (E_RNA) where: Base-Base interactions energy: -421.950 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.001 local terms energy: -158.023422 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.285 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -580.286578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.515187 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.004 local terms energy: -157.680347 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -47.204 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -569.616330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.616330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256102 (E_RNA) where: Base-Base interactions energy: -415.165 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.000 local terms energy: -155.091358 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -525.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.514104 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.567 local terms energy: -138.664233 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -552.852398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334649 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.005 local terms energy: -143.392863 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -48.225 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: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -547.172904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476698 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.011 local terms energy: -133.537964 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -47.232 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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -612.516859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.516859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.622330 (E_RNA) where: Base-Base interactions energy: -448.186 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.001 local terms energy: -164.435629 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -51.628 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: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -596.578416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.578416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.944903 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.001 local terms energy: -158.694453 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -597.609736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.609736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694498 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.051 local terms energy: -161.575750 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -51.889 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: 294 Temperature: 1.050000 Total energy: -601.885950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.885950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.008663 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.000 local terms energy: -165.824340 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.928 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -581.990177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132371 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.010 local terms energy: -155.785895 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -577.150395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440737 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.012 local terms energy: -153.497398 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.970 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -569.762674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019157 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.007 local terms energy: -153.631759 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.110 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: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -522.070675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.744591 (E_RNA) where: Base-Base interactions energy: -386.260 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.135 local terms energy: -136.355283 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -551.597687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.597687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.969078 (E_RNA) where: Base-Base interactions energy: -409.005 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.010 local terms energy: -143.207673 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -534.150581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.150581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878446 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.002 local terms energy: -135.738750 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -606.943367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.943367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693023 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.001 local terms energy: -171.210397 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -602.899522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459592 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.042 local terms energy: -167.333997 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.529 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -591.671832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.671832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787805 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.001 local terms energy: -156.320856 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -582.064753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212949 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.029 local terms energy: -155.439466 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -593.086401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290917 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.000 local terms energy: -157.215789 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.970 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: 295 Temperature: 1.150000 Total energy: -581.652544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906758 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.057 local terms energy: -150.470772 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -49.627 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: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -570.393296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.393296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.269591 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.012 local terms energy: -143.521362 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -47.751 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: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -568.404165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.404165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640450 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.006 local terms energy: -151.617238 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -502.505417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.505417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.130241 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -138.038 Base-Backbone interact. energy: 0.609 local terms energy: -130.483811 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -540.435279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.435279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.779008 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.012 local terms energy: -142.518203 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -607.178544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.178544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.862399 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.128 local terms energy: -170.604445 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -603.194353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.194353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.309493 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.239 local terms energy: -166.713477 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -48.943 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: 296 Temperature: 1.000000 Total energy: -587.717039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.717039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.756248 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.001 local terms energy: -157.576927 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -585.809753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.809753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854954 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.003 local terms energy: -147.493257 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -589.320204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.457662 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.001 local terms energy: -158.997409 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -576.380879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.614547 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.003 local terms energy: -148.586197 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -582.336107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.336107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561484 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.009 local terms energy: -156.990548 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -562.321304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.321304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.044463 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.413 local terms energy: -150.935245 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -504.322894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.322894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.927891 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -139.810 Base-Backbone interact. energy: 3.951 local terms energy: -134.613454 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -39.384 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: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -552.004330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.004330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.368714 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.001 local terms energy: -148.175945 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -603.388588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.603799 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.000 local terms energy: -162.262113 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -599.954019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.954019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.326543 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.004 local terms energy: -156.564593 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -601.082388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.082388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514109 (E_RNA) where: Base-Base interactions energy: -440.691 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.041 local terms energy: -160.781842 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.995835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266967 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.399 local terms energy: -159.063738 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -589.712314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310093 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.009 local terms energy: -160.817464 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -575.718959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.718959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.551786 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.887 local terms energy: -159.951023 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -568.142415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.142415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.319366 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.001 local terms energy: -136.277110 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -49.775 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -563.451246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.451246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974167 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.122 local terms energy: -145.260378 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -501.845797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.845797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.128337 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -135.776 Base-Backbone interact. energy: -1.532 local terms energy: -132.429686 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -548.811662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.811662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.561222 (E_RNA) where: Base-Base interactions energy: -401.437 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.000 local terms energy: -149.027576 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -604.172108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376607 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.002 local terms energy: -160.255782 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.317 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -602.578231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.578231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690021 (E_RNA) where: Base-Base interactions energy: -445.762 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.001 local terms energy: -156.927591 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.774 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -598.164827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.164827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.280018 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.239 local terms energy: -160.587680 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -593.995465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.533863 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.129 local terms energy: -164.847893 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -589.363929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.363929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.473391 (E_RNA) where: Base-Base interactions energy: -435.594 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.005 local terms energy: -153.874610 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -585.214125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374622 (E_RNA) where: Base-Base interactions energy: -440.263 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.047 local terms energy: -145.483886 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -577.626715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741278 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.001 local terms energy: -147.193446 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.115 (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: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -563.653556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.653556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251286 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.017 local terms energy: -143.953179 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -549.247668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.247668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.572094 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.000 local terms energy: -146.719652 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -493.170208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.170208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.016581 (E_RNA) where: Base-Base interactions energy: -359.445 where: short stacking energy: -126.503 Base-Backbone interact. energy: -1.298 local terms energy: -133.272872 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -609.028538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.028538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251573 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.009 local terms energy: -162.563066 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -603.470178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.470178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503384 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.002 local terms energy: -164.319228 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -594.823192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024000 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.000 local terms energy: -161.736726 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -49.524 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: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -591.453021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918629 (E_RNA) where: Base-Base interactions energy: -434.104 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.041 local terms energy: -157.773369 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -581.567727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.567727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857013 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.000 local terms energy: -165.134874 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -584.682750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.682750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951435 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.001 local terms energy: -145.728937 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -576.076732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.076732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.544524 (E_RNA) where: Base-Base interactions energy: -423.786 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.000 local terms energy: -152.842896 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -558.209827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.209827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.836890 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.003 local terms energy: -137.892261 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -46.652 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -557.346030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.346030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.832647 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.004 local terms energy: -152.377209 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -490.160776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.160776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.996278 (E_RNA) where: Base-Base interactions energy: -367.289 where: short stacking energy: -133.476 Base-Backbone interact. energy: 1.289 local terms energy: -125.997230 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.398414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.398414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.762123 (E_RNA) where: Base-Base interactions energy: -438.818 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.000 local terms energy: -170.944090 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -609.135090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.135090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.277727 (E_RNA) where: Base-Base interactions energy: -446.220 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.000 local terms energy: -163.057089 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -592.773474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833657 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.000 local terms energy: -160.581168 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -586.136986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.136986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420667 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.001 local terms energy: -150.599237 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -589.572152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847424 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.002 local terms energy: -161.266433 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -571.440740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.440740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982026 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.002 local terms energy: -151.679611 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -558.954990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.396866 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.000 local terms energy: -154.316893 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -544.939127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.939127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.099016 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.004 local terms energy: -130.845658 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -502.694066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.694066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.669278 (E_RNA) where: Base-Base interactions energy: -377.724 where: short stacking energy: -142.876 Base-Backbone interact. energy: 1.312 local terms energy: -127.257326 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -37.441 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -548.295609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.929001 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.286 local terms energy: -142.954323 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -603.414272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.502656 (E_RNA) where: Base-Base interactions energy: -441.018 where: short stacking energy: -175.881 Base-Backbone interact. energy: -0.122 local terms energy: -162.362218 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.106 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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -605.358662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581273 (E_RNA) where: Base-Base interactions energy: -444.009 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.003 local terms energy: -161.570006 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.188 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: 301 Temperature: 1.000000 Total energy: -599.967407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.967407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181854 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.000 local terms energy: -169.051249 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -50.848 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: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -589.985751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.985751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050100 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.001 local terms energy: -156.963384 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -582.223453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.223453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610251 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.007 local terms energy: -155.219486 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -576.934078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.769873 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.000 local terms energy: -155.326028 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.339 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -556.799009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.248602 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.016 local terms energy: -137.256627 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -556.153519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.819671 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.165 local terms energy: -145.773524 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.891 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -496.961439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.961439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.680747 (E_RNA) where: Base-Base interactions energy: -371.183 where: short stacking energy: -133.276 Base-Backbone interact. energy: 0.581 local terms energy: -127.077933 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -37.559 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -547.531917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.531917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645150 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.171 local terms energy: -131.629826 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -48.831 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -611.233300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.233300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.408644 (E_RNA) where: Base-Base interactions energy: -449.502 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.000 local terms energy: -161.906388 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -612.174485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.174485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.314531 (E_RNA) where: Base-Base interactions energy: -449.071 where: short stacking energy: -174.480 Base-Backbone interact. energy: -0.000 local terms energy: -163.242936 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -51.095 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -598.251460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.644727 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.002 local terms energy: -162.510555 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -587.012037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.194366 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.000 local terms energy: -145.729206 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -584.316373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.316373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548854 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.003 local terms energy: -154.296167 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.609 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -575.958158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.958158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351159 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.004 local terms energy: -155.312215 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -555.346911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.346911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.630973 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.002 local terms energy: -143.119504 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -547.339973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.339973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.248172 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.044 local terms energy: -140.626315 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -547.018945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.018945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.504527 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -158.822 Base-Backbone interact. energy: 1.629 local terms energy: -142.566330 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -479.400159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.400159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.722088 (E_RNA) where: Base-Base interactions energy: -352.280 where: short stacking energy: -131.675 Base-Backbone interact. energy: 4.765 local terms energy: -134.207611 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -609.539374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.612685 (E_RNA) where: Base-Base interactions energy: -446.850 where: short stacking energy: -173.273 Base-Backbone interact. energy: -0.001 local terms energy: -162.761005 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.368 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: 303 Temperature: 0.950000 Total energy: -609.661413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.661413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.804169 (E_RNA) where: Base-Base interactions energy: -446.691 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.000 local terms energy: -163.112447 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -599.536665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817659 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.001 local terms energy: -159.825815 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.735 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -581.938473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.006129 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.001 local terms energy: -149.305368 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -579.277758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.034750 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.004 local terms energy: -156.481895 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.397 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -571.108376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.108376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178380 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.016 local terms energy: -143.439630 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -566.839737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059743 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.001 local terms energy: -143.530250 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -564.118742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.118742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.732323 (E_RNA) where: Base-Base interactions energy: -405.954 where: short stacking energy: -160.327 Base-Backbone interact. energy: 0.414 local terms energy: -159.191359 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -534.371405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.371405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.135830 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.010 local terms energy: -129.363757 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -481.251964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.251964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.328713 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -135.271 Base-Backbone interact. energy: 1.125 local terms energy: -116.519465 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -611.574683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.574683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.892767 (E_RNA) where: Base-Base interactions energy: -447.651 where: short stacking energy: -174.843 Base-Backbone interact. energy: -0.246 local terms energy: -163.995848 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -611.516781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.516781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683790 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.000 local terms energy: -173.962029 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -50.661 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -602.890723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.064245 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.000 local terms energy: -169.854998 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -49.750 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: 304 Temperature: 1.050000 Total energy: -597.530385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.530385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617847 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.001 local terms energy: -156.930789 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -582.673356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.673356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.834517 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.001 local terms energy: -146.822150 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -571.285692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.827498 (E_RNA) where: Base-Base interactions energy: -422.399 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.014 local terms energy: -149.415116 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -566.319576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.319576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.544013 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.128 local terms energy: -146.285545 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -558.842739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510891 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.013 local terms energy: -147.881744 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -506.686198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.686198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.575493 (E_RNA) where: Base-Base interactions energy: -391.177 where: short stacking energy: -143.413 Base-Backbone interact. energy: -0.558 local terms energy: -115.840564 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -10.699 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -539.737054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.737054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209554 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.801 local terms energy: -123.580487 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -602.917067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.917067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.155360 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.004 local terms energy: -169.129537 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -603.120221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.120221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259933 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.239 local terms energy: -166.148747 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.332 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -593.823471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.823471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076960 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.010 local terms energy: -161.187376 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -587.212078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.212078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729381 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.002 local terms energy: -161.051870 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -591.800308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990731 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.006 local terms energy: -158.937331 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -582.427893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474605 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.000 local terms energy: -161.371870 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.379 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: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -563.102579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.102579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427235 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.002 local terms energy: -134.957315 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -561.325034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.325034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.634630 (E_RNA) where: Base-Base interactions energy: -413.103 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.414 local terms energy: -148.118090 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -500.938053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.938053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.712930 (E_RNA) where: Base-Base interactions energy: -377.897 where: short stacking energy: -136.141 Base-Backbone interact. energy: 3.150 local terms energy: -126.965814 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -555.711095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.711095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.974343 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.001 local terms energy: -135.048695 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -48.888 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -618.209283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.209283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.440500 (E_RNA) where: Base-Base interactions energy: -445.529 where: short stacking energy: -174.880 Base-Backbone interact. energy: -0.290 local terms energy: -172.808410 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -599.333384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.703250 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.001 local terms energy: -157.303556 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -47.409 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -592.705144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.705144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777338 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.001 local terms energy: -153.340290 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -594.543868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.719172 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.002 local terms energy: -155.724134 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -591.764102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.933839 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.002 local terms energy: -159.702588 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.443 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: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -568.959821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.277645 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.002 local terms energy: -145.826530 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -572.732073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.261902 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.832070 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -564.601213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.601213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.194715 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.202 local terms energy: -146.840551 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -562.149630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.149630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.246875 (E_RNA) where: Base-Base interactions energy: -423.540 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.006 local terms energy: -138.700526 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -49.450 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: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -490.403847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.621179 (E_RNA) where: Base-Base interactions energy: -365.000 where: short stacking energy: -132.434 Base-Backbone interact. energy: 0.330 local terms energy: -126.951138 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -614.764741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.764741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.834299 (E_RNA) where: Base-Base interactions energy: -448.116 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.002 local terms energy: -166.830094 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -594.919718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.919718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066082 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.122 local terms energy: -169.029313 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -597.369921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.369921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786379 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.240 local terms energy: -164.544868 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -586.814147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971368 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.001 local terms energy: -162.244486 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -588.746929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085724 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -172.989 Base-Backbone interact. energy: -0.044 local terms energy: -146.926085 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.101 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -577.167461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672588 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.000 local terms energy: -157.308499 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -557.852914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.852914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.507914 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.323 local terms energy: -145.503679 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.857 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -565.984252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.984252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315722 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.022 local terms energy: -144.382650 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -554.881940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.881940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350969 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.003 local terms energy: -143.402957 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -48.708 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: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -492.760672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.760672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.402535 (E_RNA) where: Base-Base interactions energy: -364.527 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.482 local terms energy: -128.393357 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -610.328848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.328848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.904129 (E_RNA) where: Base-Base interactions energy: -442.131 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.003 local terms energy: -168.770498 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.990 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -607.983038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295972 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.000 local terms energy: -162.701464 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.633 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -603.542064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.542064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.636496 (E_RNA) where: Base-Base interactions energy: -438.345 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.002 local terms energy: -165.289143 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -593.098779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.098779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330962 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.006 local terms energy: -163.849347 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -580.942641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.942641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558314 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.001 local terms energy: -150.899836 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -51.602 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -581.654034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.654034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806217 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.002 local terms energy: -149.512282 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -579.550557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719896 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.001 local terms energy: -157.264093 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -557.137453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.137453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726435 (E_RNA) where: Base-Base interactions energy: -417.752 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.002 local terms energy: -139.972706 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -50.678 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: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -558.784645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.784645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.083263 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.008 local terms energy: -133.951604 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.299 (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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -481.294015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.294015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.722310 (E_RNA) where: Base-Base interactions energy: -352.491 where: short stacking energy: -120.928 Base-Backbone interact. energy: -1.557 local terms energy: -133.673829 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -605.583874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.583874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.717373 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.001 local terms energy: -159.819437 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -606.421330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.843580 (E_RNA) where: Base-Base interactions energy: -443.573 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.001 local terms energy: -163.269612 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -602.402964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.402964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.476065 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.002 local terms energy: -162.959074 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -594.713979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.713979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949018 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.001 local terms energy: -167.684235 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -583.059685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337479 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -163.714 Base-Backbone interact. energy: 2.364 local terms energy: -159.973258 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -584.810225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981764 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.001 local terms energy: -149.901464 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -49.610 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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -568.788539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.788539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193473 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.001 local terms energy: -150.762927 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.415 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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -556.480300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.480300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.750348 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.001 local terms energy: -149.173788 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -555.606115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.606115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.142797 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.278 local terms energy: -141.221759 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -47.718 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -486.382929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.382929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.957140 (E_RNA) where: Base-Base interactions energy: -354.863 where: short stacking energy: -123.908 Base-Backbone interact. energy: 0.174 local terms energy: -136.269020 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 4.574 (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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -602.496101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.496101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694047 (E_RNA) where: Base-Base interactions energy: -445.650 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.003 local terms energy: -157.687068 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -593.208641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.208641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395387 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.001 local terms energy: -151.786172 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -587.916981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.916981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091436 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.001 local terms energy: -157.098242 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -599.661990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803429 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.000 local terms energy: -166.863387 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -51.664 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: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -594.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.627954 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.006 local terms energy: -160.882191 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -577.946119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.946119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304039 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.013 local terms energy: -153.162090 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -575.940644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.940644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119041 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.291 local terms energy: -148.642647 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -550.443182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.443182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608572 (E_RNA) where: Base-Base interactions energy: -408.549 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.084 local terms energy: -141.975905 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -553.009577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.009577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.568134 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.002 local terms energy: -141.185958 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -49.409 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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -486.741244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.741244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.874672 (E_RNA) where: Base-Base interactions energy: -349.905 where: short stacking energy: -132.545 Base-Backbone interact. energy: 0.276 local terms energy: -138.244996 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -37.625 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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -608.371891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.513534 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.003 local terms energy: -166.275116 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -608.620155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.620155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180950 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.003 local terms energy: -164.241869 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.222 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: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -595.790985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997437 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.004 local terms energy: -160.845525 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -51.223 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: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -586.205478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.205478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360728 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.001 local terms energy: -162.733771 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.657 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: 311 Temperature: 1.100000 Total energy: -590.397145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.397145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.530683 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.083 local terms energy: -157.265224 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -574.071441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499354 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.002 local terms energy: -148.857828 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -564.665165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.665165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.795268 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.013 local terms energy: -151.145579 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -51.038 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: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -546.481031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.423226 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.665 local terms energy: -139.382453 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -562.808236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.165547 (E_RNA) where: Base-Base interactions energy: -427.927 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.001 local terms energy: -135.237561 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -50.234 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: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -491.164136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.164136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.846617 (E_RNA) where: Base-Base interactions energy: -372.431 where: short stacking energy: -133.894 Base-Backbone interact. energy: 0.384 local terms energy: -119.799184 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -614.318280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.318280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.411917 (E_RNA) where: Base-Base interactions energy: -453.730 where: short stacking energy: -176.310 Base-Backbone interact. energy: -0.002 local terms energy: -160.680091 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -609.922018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.922018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.014209 (E_RNA) where: Base-Base interactions energy: -444.756 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.000 local terms energy: -167.762796 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -599.178965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.178965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314765 (E_RNA) where: Base-Base interactions energy: -436.622 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.041 local terms energy: -162.651464 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -51.647 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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -590.151980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.151980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187053 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.075 local terms energy: -155.157390 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -577.511990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.648921 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.281 local terms energy: -159.522826 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -574.510263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.510263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.989699 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.002 local terms energy: -155.140570 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -49.855 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: 312 Temperature: 1.200000 Total energy: -576.530096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.530096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897668 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.015 local terms energy: -154.870222 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.899 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: 312 Temperature: 1.250000 Total energy: -556.843160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177385 (E_RNA) where: Base-Base interactions energy: -408.844 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.026 local terms energy: -148.306637 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -543.610092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.610092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.127778 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.001 local terms energy: -127.518612 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -491.626399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.626399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.945017 (E_RNA) where: Base-Base interactions energy: -360.372 where: short stacking energy: -136.506 Base-Backbone interact. energy: 2.050 local terms energy: -136.622209 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 3.319 (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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -608.599994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.599994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.868804 (E_RNA) where: Base-Base interactions energy: -442.749 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.001 local terms energy: -166.119052 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -598.692613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.692613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.901382 (E_RNA) where: Base-Base interactions energy: -445.835 where: short stacking energy: -173.648 Base-Backbone interact. energy: -0.001 local terms energy: -153.269267 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -596.254497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867776 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -165.543016 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -593.899016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135545 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.002 local terms energy: -159.243153 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.340 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -581.921759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972646 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.001 local terms energy: -147.825511 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -574.167945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235846 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.004 local terms energy: -155.131736 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -578.330798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.522043 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.000 local terms energy: -149.543522 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -48.190 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -551.073874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.073874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272929 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.001 local terms energy: -130.175962 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -46.970 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: 313 Temperature: 1.300000 Total energy: -547.634172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225502 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.004 local terms energy: -138.646146 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -48.787 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -475.635300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.635300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.430866 (E_RNA) where: Base-Base interactions energy: -352.004 where: short stacking energy: -128.545 Base-Backbone interact. energy: -0.375 local terms energy: -124.051277 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.893481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.117256 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.002 local terms energy: -166.984961 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -612.800668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.800668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.990683 (E_RNA) where: Base-Base interactions energy: -446.403 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.000 local terms energy: -166.586967 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.941 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -603.427266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.427266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.593538 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.000 local terms energy: -160.200957 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.043 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -593.183173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.183173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482522 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.001 local terms energy: -162.571824 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.284 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -586.485598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.485598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.663511 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.001 local terms energy: -154.299223 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -574.337772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663989 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.002 local terms energy: -150.201226 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -576.676079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.332902 (E_RNA) where: Base-Base interactions energy: -419.806 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.003 local terms energy: -157.524270 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -541.998427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584391 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.008 local terms energy: -137.622382 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -542.388308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.388308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.946446 (E_RNA) where: Base-Base interactions energy: -407.898 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.002 local terms energy: -135.046932 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -486.604452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.604452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.679695 (E_RNA) where: Base-Base interactions energy: -374.843 where: short stacking energy: -136.271 Base-Backbone interact. energy: -0.000 local terms energy: -113.603362 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -608.208658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.685689 (E_RNA) where: Base-Base interactions energy: -448.198 where: short stacking energy: -175.752 Base-Backbone interact. energy: -0.013 local terms energy: -162.025152 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -601.258192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.258192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.564082 (E_RNA) where: Base-Base interactions energy: -446.598 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.290 local terms energy: -156.385134 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -596.335780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.335780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698771 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.002 local terms energy: -168.157603 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -590.754750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.754750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215180 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.123 local terms energy: -162.376475 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -591.696698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.755958 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.240 local terms energy: -163.272024 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -49.677 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -576.339421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.339421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475654 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.417 local terms energy: -145.901520 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -574.071485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.268861 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.000 local terms energy: -147.098028 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -576.876295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.402814 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.290 local terms energy: -148.551151 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -564.431760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.431760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440679 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.122 local terms energy: -145.496917 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -502.902260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.902260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.197054 (E_RNA) where: Base-Base interactions energy: -370.386 where: short stacking energy: -138.056 Base-Backbone interact. energy: 0.544 local terms energy: -136.507368 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -611.114480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.114480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.313836 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -174.625 Base-Backbone interact. energy: -0.000 local terms energy: -166.544555 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.969 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -601.123526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.300128 (E_RNA) where: Base-Base interactions energy: -447.763 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.240 local terms energy: -153.296700 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -599.110690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.110690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.381765 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.001 local terms energy: -158.333242 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -586.216634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487861 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.004 local terms energy: -164.798165 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.543 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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -589.330357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.579294 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.002 local terms energy: -149.620670 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -50.935 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -575.102628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390782 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.004 local terms energy: -149.198233 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -576.545645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798144 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.001 local terms energy: -148.438422 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -566.727391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863417 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.005 local terms energy: -153.796930 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -46.195 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -558.251704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.428241 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.002 local terms energy: -140.495629 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -48.495 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -486.721421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.721421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.528603 (E_RNA) where: Base-Base interactions energy: -378.087 where: short stacking energy: -139.505 Base-Backbone interact. energy: -1.930 local terms energy: -109.093047 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -614.523795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.523795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.638488 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.000 local terms energy: -169.482707 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -595.774789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.774789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986856 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.002 local terms energy: -154.019758 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.502 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -601.925945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.925945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.142424 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.002 local terms energy: -163.816117 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -584.313623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.313623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554343 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.004 local terms energy: -153.976644 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.275 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -592.443789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.577544 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.002 local terms energy: -157.172458 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -565.515697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.225058 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.005 local terms energy: -152.397958 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -584.327822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.429564 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.001 local terms energy: -148.788279 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -569.873377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.873377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134602 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.238 local terms energy: -159.158060 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -559.350019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540734 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.001 local terms energy: -141.485410 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.667 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -495.097759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.097759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.115000 (E_RNA) where: Base-Base interactions energy: -367.958 where: short stacking energy: -141.165 Base-Backbone interact. energy: 2.711 local terms energy: -130.868123 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -605.386771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505846 (E_RNA) where: Base-Base interactions energy: -443.073 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.000 local terms energy: -162.433004 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.435 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -602.577479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903747 (E_RNA) where: Base-Base interactions energy: -448.365 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.002 local terms energy: -154.536534 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -51.808 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: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -597.382931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.466504 (E_RNA) where: Base-Base interactions energy: -436.943 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.005 local terms energy: -160.518795 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.519988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.519988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.626910 (E_RNA) where: Base-Base interactions energy: -433.000 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.002 local terms energy: -155.006347 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -584.550855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.550855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873621 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.002 local terms energy: -160.271853 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -570.974531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353742 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.002 local terms energy: -147.757556 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -577.020414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.020414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.595378 (E_RNA) where: Base-Base interactions energy: -425.637 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.123 local terms energy: -151.835330 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.404 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: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -563.087466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.389149 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.199 local terms energy: -150.284605 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -545.878436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.231270 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.285 local terms energy: -134.178809 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -484.667661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.667661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.409871 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -130.938 Base-Backbone interact. energy: 0.325 local terms energy: -131.352390 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -605.888857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.888857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.104892 (E_RNA) where: Base-Base interactions energy: -441.070 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.000 local terms energy: -165.034010 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.810 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: 319 Temperature: 0.950000 Total energy: -604.093315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.093315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.179305 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.043 local terms energy: -164.882515 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -603.039982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.039982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.217337 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.001 local terms energy: -163.119667 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -581.538777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.035341 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.001 local terms energy: -151.963766 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.652 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -588.839595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003201 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.012 local terms energy: -155.257823 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.358 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -572.269231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.269231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.022882 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.001 local terms energy: -151.165184 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -578.359873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.359873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.466262 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.001 local terms energy: -149.579518 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -557.874730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.874730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.693863 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.293 local terms energy: -142.409549 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -557.558750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.558750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.983330 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.004 local terms energy: -144.008454 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -498.583210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.583210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.821837 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -144.249 Base-Backbone interact. energy: 2.207 local terms energy: -126.837608 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -609.680815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.680815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.120155 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -179.072 Base-Backbone interact. energy: -0.000 local terms energy: -166.163090 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -600.050698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.050698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234282 (E_RNA) where: Base-Base interactions energy: -441.830 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.000 local terms energy: -158.404038 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.092 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: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -600.795667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.795667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164114 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.000 local terms energy: -164.380099 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -598.016332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.016332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.390784 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.041 local terms energy: -160.550839 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -576.462714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.462714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602316 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.029 local terms energy: -144.081640 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -45.397 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: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -578.339577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.339577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.147276 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.001 local terms energy: -155.930793 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.370 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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -567.158528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467655 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.002 local terms energy: -144.452475 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -555.543505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.543505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799922 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.002 local terms energy: -142.118268 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -551.023397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.023397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429068 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.009 local terms energy: -134.768365 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -505.182543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.182543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.618221 (E_RNA) where: Base-Base interactions energy: -365.499 where: short stacking energy: -131.445 Base-Backbone interact. energy: 3.870 local terms energy: -146.043925 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -607.851251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.851251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.217117 (E_RNA) where: Base-Base interactions energy: -445.459 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.000 local terms energy: -162.757192 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.720 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: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.602618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747371 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.007 local terms energy: -160.061172 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.444 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -599.190235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.778899 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.001 local terms energy: -166.889705 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -591.957204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444782 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.015 local terms energy: -151.358470 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.694 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -581.742437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054321 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.001 local terms energy: -152.841576 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -569.383003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.011053 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.042 local terms energy: -153.068134 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.192 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -557.625563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.625563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.943936 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.001 local terms energy: -142.035872 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -46.130 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -572.315982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.800323 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.004 local terms energy: -153.680767 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -47.826 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -546.064153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.064153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344885 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.009 local terms energy: -145.259693 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -485.646972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.646972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.812245 (E_RNA) where: Base-Base interactions energy: -366.068 where: short stacking energy: -137.068 Base-Backbone interact. energy: 0.887 local terms energy: -121.631100 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -609.365053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.365053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610143 (E_RNA) where: Base-Base interactions energy: -447.846 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.001 local terms energy: -161.954126 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -608.368668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.592504 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.001 local terms energy: -170.902883 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -594.691762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.159672 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.068 local terms energy: -159.044771 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -600.066583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.066583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.162483 (E_RNA) where: Base-Base interactions energy: -448.385 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.013 local terms energy: -151.764103 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.655 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -573.188923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.188923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.509611 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.122 local terms energy: -140.811521 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.569 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -584.575099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.733391 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.242 local terms energy: -162.914894 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -571.377308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.377308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505815 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.002 local terms energy: -145.781033 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.789 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -558.464993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.464993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.131907 (E_RNA) where: Base-Base interactions energy: -406.595 where: short stacking energy: -148.553 Base-Backbone interact. energy: -0.002 local terms energy: -152.534689 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -555.698979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.698979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.204647 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.005 local terms energy: -154.967425 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.591 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: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -491.236759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.236759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.029204 (E_RNA) where: Base-Base interactions energy: -366.325 where: short stacking energy: -139.464 Base-Backbone interact. energy: 2.752 local terms energy: -130.456064 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -605.531773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.531773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.573674 (E_RNA) where: Base-Base interactions energy: -449.354 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.001 local terms energy: -157.443545 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -601.632720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.632720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.765604 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.003 local terms energy: -160.979541 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.303 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -605.229897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.229897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232613 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.360 local terms energy: -165.428586 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.809588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.099547 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.001 local terms energy: -155.087138 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -586.254001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.254001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.343517 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.002 local terms energy: -144.904582 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -573.983434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.983434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.195716 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.002 local terms energy: -148.042659 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -572.589320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.589320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879547 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.001 local terms energy: -152.252543 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -547.469203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.469203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.800337 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.575 local terms energy: -140.042253 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -543.942686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.942686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.973563 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.005 local terms energy: -137.624555 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -508.080477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.080477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.740392 (E_RNA) where: Base-Base interactions energy: -375.893 where: short stacking energy: -138.255 Base-Backbone interact. energy: 3.304 local terms energy: -136.150968 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -38.001 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -613.372644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.372644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.446730 (E_RNA) where: Base-Base interactions energy: -444.963 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.042 local terms energy: -168.442003 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -599.260645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.260645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644035 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.001 local terms energy: -167.419835 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -48.046 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -598.524628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.805449 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.001 local terms energy: -160.713230 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -51.873 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: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -587.823329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.823329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926496 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.295 local terms energy: -147.963662 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.796 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: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -576.104962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.104962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263197 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.000 local terms energy: -146.611116 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -585.492330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.492330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708085 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -151.898117 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.234 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -569.592237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.592237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.833866 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.001 local terms energy: -142.676215 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -576.440280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815937 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.280 local terms energy: -154.418014 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -565.903280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.903280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271471 (E_RNA) where: Base-Base interactions energy: -419.791 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.004 local terms energy: -146.476486 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -491.664154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.664154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274941 (E_RNA) where: Base-Base interactions energy: -362.861 where: short stacking energy: -131.509 Base-Backbone interact. energy: -0.608 local terms energy: -129.805954 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -608.138430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.138430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.357966 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.001 local terms energy: -166.810900 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -607.396331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.396331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.716027 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -176.059 Base-Backbone interact. energy: -0.001 local terms energy: -168.297644 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.554 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -591.380265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.380265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659898 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.004 local terms energy: -156.257745 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.109 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: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -586.891364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.891364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.113403 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.000 local terms energy: -157.766410 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.140 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: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -580.408871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.408871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729933 (E_RNA) where: Base-Base interactions energy: -426.034 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.154 local terms energy: -154.541152 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -49.318 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: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -583.004280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289456 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.165 local terms energy: -157.626372 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -583.607026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.607026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.070998 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.001 local terms energy: -151.645455 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.755 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: 325 Temperature: 1.250000 Total energy: -570.931834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.931834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.166175 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.001 local terms energy: -153.275787 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -546.959768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.959768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.883798 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.010 local terms energy: -143.629277 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -487.991054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.791643 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -135.234 Base-Backbone interact. energy: -0.342 local terms energy: -129.466546 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -40.805 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -610.365208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.365208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.549207 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.005 local terms energy: -170.645973 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -604.879668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.879668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148628 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.068522 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.227 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -586.063901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496368 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.003 local terms energy: -153.069269 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -584.697491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.697491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008910 (E_RNA) where: Base-Base interactions energy: -431.858 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.001 local terms energy: -154.363486 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -587.227015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.227015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.330608 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.003 local terms energy: -159.438068 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.296 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: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -568.400403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528805 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.000 local terms energy: -154.053678 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.912 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: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -564.323947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.323947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401721 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.002 local terms energy: -151.363175 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.142 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: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -560.858993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.280936 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.042 local terms energy: -143.427129 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -550.416782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.416782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.046468 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.012 local terms energy: -126.539495 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -46.915 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -503.165942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.165942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.654152 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -139.327 Base-Backbone interact. energy: 3.382 local terms energy: -139.728009 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -41.216 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -604.456140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.456140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642212 (E_RNA) where: Base-Base interactions energy: -446.913 where: short stacking energy: -175.415 Base-Backbone interact. energy: -0.001 local terms energy: -158.319597 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -597.181946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320201 (E_RNA) where: Base-Base interactions energy: -434.845 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.590 local terms energy: -161.885451 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.211 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: 327 Temperature: 1.000000 Total energy: -593.101615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.101615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804547 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.123 local terms energy: -160.243777 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.359 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: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -591.143938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.143938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303240 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.001 local terms energy: -157.618124 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.617852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.617852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.765342 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.002 local terms energy: -159.796335 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -575.569333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.569333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992533 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.246 local terms energy: -146.744794 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -574.708603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.008158 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.246 local terms energy: -152.509230 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -561.431345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.431345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.852564 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.003 local terms energy: -147.384496 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -48.039 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: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -558.884199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565305 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.004 local terms energy: -138.519293 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -48.586 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: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -486.979781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.979781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.804993 (E_RNA) where: Base-Base interactions energy: -350.920 where: short stacking energy: -129.756 Base-Backbone interact. energy: -2.315 local terms energy: -135.569834 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -602.756054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798718 (E_RNA) where: Base-Base interactions energy: -446.895 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.008 local terms energy: -155.895673 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.497 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -602.995122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.995122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194112 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -174.468 Base-Backbone interact. energy: -0.001 local terms energy: -158.676373 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -599.284886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557014 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.003 local terms energy: -168.039513 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -590.329146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.329146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454440 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -163.060177 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.823 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: 328 Temperature: 1.100000 Total energy: -574.262430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.807698 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.218 local terms energy: -152.448271 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -568.794213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.794213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.146233 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.001 local terms energy: -149.839974 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -45.427 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: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -566.998829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.364038 (E_RNA) where: Base-Base interactions energy: -421.350 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.002 local terms energy: -146.012251 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.004 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: 328 Temperature: 1.250000 Total energy: -576.093180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.093180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338543 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.050 local terms energy: -158.093643 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.050 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: 328 Temperature: 1.300000 Total energy: -504.252833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.252833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.303068 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -143.753 Base-Backbone interact. energy: 8.974 local terms energy: -130.671433 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -546.310232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.924138 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.002 local terms energy: -137.307296 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -605.186440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.186440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.434159 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.001 local terms energy: -167.275171 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.454 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: 329 Temperature: 0.950000 Total energy: -606.759482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.759482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.160806 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.001 local terms energy: -172.526784 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -591.797188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.797188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026244 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.003 local terms energy: -152.845937 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.887 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -593.843945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010682 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.002 local terms energy: -158.185019 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -577.688189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.688189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.118256 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.207 local terms energy: -151.386009 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -572.058429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.058429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.399661 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.042 local terms energy: -150.442230 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -570.403825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835412 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.240 local terms energy: -149.970563 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -566.389941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.389941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.638558 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.002 local terms energy: -150.703281 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -513.645141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.645141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.995364 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -137.469 Base-Backbone interact. energy: 3.132 local terms energy: -139.153647 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -548.114919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437670 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.003 local terms energy: -139.299373 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -613.664560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.664560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.803279 (E_RNA) where: Base-Base interactions energy: -445.464 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.053 local terms energy: -168.285992 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -599.672219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.672219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.910179 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.004 local terms energy: -157.404540 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -593.920232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463642 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.241 local terms energy: -165.009239 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.681 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -583.307084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699554 (E_RNA) where: Base-Base interactions energy: -422.190 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.316 local terms energy: -161.298130 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.392 (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: 330 Temperature: 1.100000 Total energy: -584.866253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337531 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.000 local terms energy: -152.964565 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -577.258099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.436450 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.001 local terms energy: -146.082093 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -566.914444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948025 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.013 local terms energy: -137.054452 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -47.749 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -569.955531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.955531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169060 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.012 local terms energy: -147.712911 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -546.884032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.884032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162257 (E_RNA) where: Base-Base interactions energy: -419.040 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.150 local terms energy: -127.971624 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -485.981163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.981163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.745903 (E_RNA) where: Base-Base interactions energy: -367.597 where: short stacking energy: -131.120 Base-Backbone interact. energy: 1.384 local terms energy: -126.670722 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -600.359380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.359380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470140 (E_RNA) where: Base-Base interactions energy: -436.997 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.002 local terms energy: -163.471215 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -603.423053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.423053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555946 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.001 local terms energy: -164.479953 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.479 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -585.309763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.309763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.584538 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.001 local terms energy: -146.478758 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -594.518489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.518489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.847425 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.002 local terms energy: -157.054541 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -578.799969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.118364 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.001 local terms energy: -155.760550 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -574.546787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.546787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.676806 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -160.387 Base-Backbone interact. energy: 0.099 local terms energy: -143.543634 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -563.078519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.078519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.512056 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.002 local terms energy: -150.720081 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -548.817933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.817933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.208583 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.278 local terms energy: -140.051707 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -540.723305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.723305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.267157 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.019 local terms energy: -133.428620 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -47.643 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -495.391378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.391378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.019490 (E_RNA) where: Base-Base interactions energy: -362.073 where: short stacking energy: -133.287 Base-Backbone interact. energy: -2.088 local terms energy: -132.259310 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -602.366627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438213 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.002 local terms energy: -157.326374 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.529 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: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -599.230044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.230044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386902 (E_RNA) where: Base-Base interactions energy: -448.987 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.291 local terms energy: -150.108817 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -587.948799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.461726 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.002 local terms energy: -150.449071 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -600.394927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.649802 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -170.526 Base-Backbone interact. energy: 0.018 local terms energy: -159.280469 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -574.387062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.387062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.631563 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.630 local terms energy: -160.500499 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.072 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: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -573.645984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.645984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832163 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.003 local terms energy: -147.913025 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -571.455384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.455384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735774 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.043 local terms energy: -154.438639 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -562.888233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095868 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -154.825 Base-Backbone interact. energy: 2.799 local terms energy: -148.960967 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -527.092846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.092846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.695278 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.004 local terms energy: -128.572199 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -492.505008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.505008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.910538 (E_RNA) where: Base-Base interactions energy: -373.705 where: short stacking energy: -136.540 Base-Backbone interact. energy: -1.639 local terms energy: -122.567026 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 5.406 (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: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -599.986015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.986015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044109 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -179.708 Base-Backbone interact. energy: -0.296 local terms energy: -150.473910 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.410 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: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -608.933516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.933516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.954375 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.240 local terms energy: -165.253838 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -50.779 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -600.476297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.610910 (E_RNA) where: Base-Base interactions energy: -442.557 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.002 local terms energy: -158.052105 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.620 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -584.508634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.508634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.779781 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.001 local terms energy: -153.971510 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.040 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -578.523738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.523738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685905 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.414 local terms energy: -154.687852 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -572.001569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303439 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.004 local terms energy: -157.569124 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -572.351776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.540596 (E_RNA) where: Base-Base interactions energy: -423.730 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.016 local terms energy: -149.219029 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -564.043117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.043117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.302575 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -155.590 Base-Backbone interact. energy: 1.823 local terms energy: -154.830554 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -544.966053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.274735 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.009 local terms energy: -140.365468 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -484.295660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.295660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.866574 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -134.459 Base-Backbone interact. energy: 0.839 local terms energy: -126.060072 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -615.717429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.717429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.768777 (E_RNA) where: Base-Base interactions energy: -444.650 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.241 local terms energy: -170.877958 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -600.825303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.825303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998865 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.009 local terms energy: -162.068802 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -591.702383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.702383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053251 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.000 local terms energy: -154.453858 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.661 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -603.857891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242596 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.001 local terms energy: -170.480262 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -50.502 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -583.379378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.379378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488472 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.004 local terms energy: -151.466059 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -576.957871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580517 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.002 local terms energy: -151.847398 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -579.292746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.292746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448247 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.005 local terms energy: -162.467237 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -49.303 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: 334 Temperature: 1.250000 Total energy: -560.021856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.489115 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.007 local terms energy: -148.653009 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -543.123088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.123088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.339360 (E_RNA) where: Base-Base interactions energy: -411.982 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.006 local terms energy: -131.351782 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -511.984493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.984493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.521719 (E_RNA) where: Base-Base interactions energy: -383.317 where: short stacking energy: -142.178 Base-Backbone interact. energy: 5.025 local terms energy: -134.229930 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -41.128 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -610.089461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.089461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.194592 (E_RNA) where: Base-Base interactions energy: -447.897 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.001 local terms energy: -162.297130 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -51.716 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -606.852886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.852886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.054461 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -174.348 Base-Backbone interact. energy: 0.474 local terms energy: -160.164120 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -599.657337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.657337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.932825 (E_RNA) where: Base-Base interactions energy: -431.025 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.001 local terms energy: -168.906896 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -583.436690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.487377 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.007 local terms energy: -155.281328 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -46.146 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -586.290412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.290412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.524928 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.000 local terms energy: -151.982870 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -578.527782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.527782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.727725 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.012 local terms energy: -156.096106 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.327 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -569.568877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.709691 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.003 local terms energy: -143.738207 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -567.651052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900599 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.006 local terms energy: -157.015662 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.300 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: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -547.495230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030903 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.028 local terms energy: -137.329609 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -473.033937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.033937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.563726 (E_RNA) where: Base-Base interactions energy: -342.706 where: short stacking energy: -133.830 Base-Backbone interact. energy: -0.961 local terms energy: -133.896764 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -605.546408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.546408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.755213 (E_RNA) where: Base-Base interactions energy: -439.307 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.211 local terms energy: -166.237084 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.766 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -605.334452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503052 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.413 local terms energy: -167.789580 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -581.853943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049954 (E_RNA) where: Base-Base interactions energy: -425.052 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.002 local terms energy: -156.995931 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -592.510448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.510448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.737437 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.002 local terms energy: -163.024423 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -579.239002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.239002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.750705 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.126 local terms energy: -155.933216 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -579.619883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881384 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.041 local terms energy: -152.021318 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -48.359 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -566.940762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138169 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.001 local terms energy: -155.118321 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -47.115 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -559.331531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.331531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.515594 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.002 local terms energy: -140.746399 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -551.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993198 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.001 local terms energy: -139.927420 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -494.842258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.842258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.929898 (E_RNA) where: Base-Base interactions energy: -365.771 where: short stacking energy: -131.488 Base-Backbone interact. energy: 2.327 local terms energy: -133.486496 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 2.088 (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: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -605.747414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.894823 (E_RNA) where: Base-Base interactions energy: -444.394 where: short stacking energy: -174.140 Base-Backbone interact. energy: -0.001 local terms energy: -161.500219 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -49.447 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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.604444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.814728 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.001 local terms energy: -161.585649 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -600.355117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.499051 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.000 local terms energy: -154.606862 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -591.946108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.946108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338829 (E_RNA) where: Base-Base interactions energy: -436.133 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.001 local terms energy: -156.205091 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -47.947 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -592.966544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.296758 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.122 local terms energy: -160.090832 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.920 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -572.136210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220411 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.001 local terms energy: -154.217654 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.619 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -585.848013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.848013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192003 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.042 local terms energy: -156.143813 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -553.138134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.138134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.174967 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.007 local terms energy: -142.097817 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -46.610 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -555.589328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.589328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.993100 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.001 local terms energy: -127.539813 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -504.866353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.866353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.726410 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -149.092 Base-Backbone interact. energy: 0.514 local terms energy: -118.628140 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -612.253119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.253119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.493952 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.000 local terms energy: -163.175631 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -606.532780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785686 (E_RNA) where: Base-Base interactions energy: -436.791 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.002 local terms energy: -169.993056 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -50.134 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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -589.166764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426969 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.021 local terms energy: -158.112520 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -576.507311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532151 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.000 local terms energy: -149.710323 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -584.191035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735162 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.002 local terms energy: -158.060796 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -574.869871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.869871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.452226 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.002 local terms energy: -153.407017 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -563.538736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.639044 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.009 local terms energy: -133.389943 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -574.810927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070559 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.007 local terms energy: -148.856957 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -504.074803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.074803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.548661 (E_RNA) where: Base-Base interactions energy: -376.384 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.938 local terms energy: -128.226959 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -40.385 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -542.992760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.992760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.667701 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.001 local terms energy: -128.788041 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -47.388 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -610.692810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.692810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838978 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -174.373 Base-Backbone interact. energy: -0.010 local terms energy: -167.017206 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -596.990905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.990905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110975 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.001 local terms energy: -162.125546 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.917 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -591.130862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.130862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257615 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.001 local terms energy: -158.092581 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -580.012105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.240756 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -167.797 Base-Backbone interact. energy: 0.723 local terms energy: -149.837454 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -46.252 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: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -584.478410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777073 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -155.989639 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -563.747383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271037 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.042 local terms energy: -145.276153 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -569.666419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.794716 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.008 local terms energy: -151.216360 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -527.399839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.399839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.096412 (E_RNA) where: Base-Base interactions energy: -394.770 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.152 local terms energy: -134.174446 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -560.978162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334209 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.000 local terms energy: -150.303160 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -555.493605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.302601 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.003 local terms energy: -144.515365 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -615.813782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.813782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.070039 (E_RNA) where: Base-Base interactions energy: -441.771 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.001 local terms energy: -174.297793 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.465 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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -598.981490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.068646 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.006 local terms energy: -159.591774 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.885 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -594.779325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.779325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901335 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.001 local terms energy: -163.320854 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -50.034 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -586.081550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411518 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.006 local terms energy: -144.999975 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.709 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -582.762875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193593 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.005 local terms energy: -155.897443 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -573.816546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.816546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.044612 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.002 local terms energy: -155.350407 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -569.338917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.338917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.657336 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.010 local terms energy: -144.586506 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -50.003 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -499.596145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.596145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.101182 (E_RNA) where: Base-Base interactions energy: -366.319 where: short stacking energy: -132.953 Base-Backbone interact. energy: -1.745 local terms energy: -132.037071 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -547.171231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343083 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.003 local terms energy: -131.766903 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -44.711 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -540.496257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.496257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795923 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.002 local terms energy: -134.091947 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -47.631 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -609.359067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.359067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.585739 (E_RNA) where: Base-Base interactions energy: -446.522 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.001 local terms energy: -163.063489 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.123 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -606.362701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.362701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472866 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.013 local terms energy: -170.994384 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -599.939049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446169 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -169.618 Base-Backbone interact. energy: 0.978 local terms energy: -167.027577 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.304 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -577.818614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.818614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345187 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.181 local terms energy: -158.681114 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.527 (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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -582.931128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108068 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.033 local terms energy: -153.283322 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -46.946 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: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -579.893123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.893123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.330143 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.589 local terms energy: -162.225177 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.132 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -572.580364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766262 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.001 local terms energy: -159.325555 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -554.344370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.344370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082292 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.240 local terms energy: -137.258850 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -49.498 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -506.195781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.195781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.887309 (E_RNA) where: Base-Base interactions energy: -376.694 where: short stacking energy: -142.875 Base-Backbone interact. energy: 1.204 local terms energy: -131.397402 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -39.809 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -542.595951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.595951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.230951 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.003 local terms energy: -138.956308 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.091 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: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -603.037040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.037040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284675 (E_RNA) where: Base-Base interactions energy: -449.370 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.046 local terms energy: -153.868795 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -606.843165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.843165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.106866 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.000 local terms energy: -164.856153 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -596.625297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686883 (E_RNA) where: Base-Base interactions energy: -443.580 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.042 local terms energy: -153.282962 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -591.741200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.078001 (E_RNA) where: Base-Base interactions energy: -433.892 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.003 local terms energy: -158.647960 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -584.093483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.042284 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.576 local terms energy: -163.116736 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.738 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: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -586.412609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849691 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.010 local terms energy: -167.130847 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -51.167 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: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -559.226454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.226454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831907 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.004 local terms energy: -136.240232 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -553.647718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.647718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.217821 (E_RNA) where: Base-Base interactions energy: -412.999 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.169 local terms energy: -141.048854 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -558.709804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.997734 (E_RNA) where: Base-Base interactions energy: -407.568 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.002 local terms energy: -151.427504 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -488.170873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.170873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.775946 (E_RNA) where: Base-Base interactions energy: -362.455 where: short stacking energy: -133.887 Base-Backbone interact. energy: 0.600 local terms energy: -126.921444 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -608.720575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.879689 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.000 local terms energy: -167.933395 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -51.422 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: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -601.914953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.993782 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.041 local terms energy: -160.378972 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -604.739710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.739710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.093155 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.001 local terms energy: -160.838702 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -591.413658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.413658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605281 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -166.502 Base-Backbone interact. energy: 0.819 local terms energy: -160.088420 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -584.885512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085095 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.360 local terms energy: -149.398061 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -564.549790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.549790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833149 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.012 local terms energy: -143.289598 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -45.075 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -567.557026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939823 (E_RNA) where: Base-Base interactions energy: -424.904 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.006 local terms energy: -143.029700 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -562.509478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.509478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.743112 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.576 local terms energy: -143.778042 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -546.741307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.741307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957399 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.044 local terms energy: -139.468354 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -492.160181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.160181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.606105 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -138.774 Base-Backbone interact. energy: 1.273 local terms energy: -113.800825 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -37.077 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: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -611.521032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.521032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.749885 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.002 local terms energy: -167.915708 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -52.445 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -603.970003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.970003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.179025 (E_RNA) where: Base-Base interactions energy: -446.154 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.000 local terms energy: -158.024924 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -48.367 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -598.910909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.910909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114779 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.256 local terms energy: -158.677492 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.618 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -591.100027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.100027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.348931 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.168 local terms energy: -164.654552 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.804 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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -583.849007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.849007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.381592 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.001 local terms energy: -164.259789 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.692 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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -560.223502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.223502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917965 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.001 local terms energy: -146.330544 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -45.590 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -569.740781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148527 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.002 local terms energy: -149.950330 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -560.399535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.399535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.591673 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -163.357 Base-Backbone interact. energy: 0.917 local terms energy: -149.804149 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -49.302 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: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -560.134198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.134198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.837360 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.001 local terms energy: -155.525666 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.712 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: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -472.934693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.934693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.741826 (E_RNA) where: Base-Base interactions energy: -342.702 where: short stacking energy: -127.267 Base-Backbone interact. energy: 0.486 local terms energy: -135.649568 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -606.256559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.256559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333290 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.011 local terms energy: -159.041206 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -603.324016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.324016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607275 (E_RNA) where: Base-Base interactions energy: -439.004 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.000 local terms energy: -164.602910 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.096 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -593.702640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.702640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834603 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.002 local terms energy: -153.233464 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -593.176468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764443 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.601 local terms energy: -162.632550 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -579.422457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.422457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.568142 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.041 local terms energy: -151.846186 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.466 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -583.243687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.243687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.798399 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.001 local terms energy: -158.414031 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.553 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -562.580173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.580173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.744314 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.002 local terms energy: -144.334041 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -46.184 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: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -562.981345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.981345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196464 (E_RNA) where: Base-Base interactions energy: -414.128 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.002 local terms energy: -149.066947 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -48.512 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -547.152377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.552130 (E_RNA) where: Base-Base interactions energy: -410.544 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.123 local terms energy: -136.885209 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -46.697 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -495.667355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.667355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.082582 (E_RNA) where: Base-Base interactions energy: -361.012 where: short stacking energy: -131.258 Base-Backbone interact. energy: -1.601 local terms energy: -134.498271 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -609.005734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187037 (E_RNA) where: Base-Base interactions energy: -446.473 where: short stacking energy: -175.863 Base-Backbone interact. energy: -0.001 local terms energy: -164.117634 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.146075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.146075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.346920 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.044 local terms energy: -161.573736 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -51.804 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: 346 Temperature: 1.000000 Total energy: -601.221800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.486171 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.020 local terms energy: -167.019099 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -595.251426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.251426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483386 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.001 local terms energy: -159.567365 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.198 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -584.437290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.437290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.701841 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.577 local terms energy: -155.480866 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.637 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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -585.543951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.543951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838088 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.167 local terms energy: -155.689470 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -569.728463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941086 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.019 local terms energy: -145.564120 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -558.796425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.796425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.041014 (E_RNA) where: Base-Base interactions energy: -422.351 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.004 local terms energy: -136.685880 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -49.592 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -535.954180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.954180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.600992 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.274 local terms energy: -128.998658 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -487.997461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.997461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.601100 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.334 local terms energy: -122.912665 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -613.193074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.193074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.667645 (E_RNA) where: Base-Base interactions energy: -446.652 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.001 local terms energy: -167.014664 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -600.962316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087981 (E_RNA) where: Base-Base interactions energy: -442.203 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.016 local terms energy: -158.869280 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.234 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -584.595336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.595336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.636055 (E_RNA) where: Base-Base interactions energy: -434.186 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.005 local terms energy: -150.445838 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -50.408 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: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -585.988249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.140368 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.006 local terms energy: -155.604027 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -21.479 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: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -588.015267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185966 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.001 local terms energy: -147.263349 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -585.903957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004814 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.157 local terms energy: -150.641974 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.985 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -581.656088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038986 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.000 local terms energy: -154.099513 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -562.920643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211886 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.001 local terms energy: -143.049090 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -545.062755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.062755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.543881 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.002 local terms energy: -141.736951 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -491.851557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.851557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.554650 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -141.406 Base-Backbone interact. energy: 0.320 local terms energy: -123.167806 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -38.960 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -613.114271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.114271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.295670 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.338 local terms energy: -172.595643 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -51.444 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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -607.289059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.289059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.669502 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.001 local terms energy: -167.899378 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -582.621773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869399 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.332 local terms energy: -155.862796 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -46.538 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -576.353685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.353685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716213 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.006 local terms energy: -149.318074 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.519 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -592.952919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.952919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.300898 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.000 local terms energy: -158.545613 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.286 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -578.041682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.041682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.282120 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.001 local terms energy: -144.842275 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -573.013317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.013317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295721 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.001 local terms energy: -147.812712 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -48.822 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: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -561.141299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029538 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.001 local terms energy: -132.703880 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -10.942 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -551.100364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.100364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.695202 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.006 local terms energy: -136.469551 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -502.218167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.218167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.924051 (E_RNA) where: Base-Base interactions energy: -379.627 where: short stacking energy: -136.488 Base-Backbone interact. energy: -0.290 local terms energy: -124.781858 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -608.976854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.219177 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.001 local terms energy: -164.043437 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -611.675824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.675824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971797 (E_RNA) where: Base-Base interactions energy: -445.063 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.007 local terms energy: -166.902423 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -589.614261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.710241 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.000 local terms energy: -158.483341 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.684 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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -591.441711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.829452 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.042 local terms energy: -155.440386 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -575.380855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646514 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.010 local terms energy: -157.155384 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -48.536 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -573.166508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.424954 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.001 local terms energy: -145.472836 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -50.552 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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -572.914971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.285584 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.001 local terms energy: -143.950844 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -562.611880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.758584 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.598 local terms energy: -149.855103 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -49.618 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: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -557.677345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.677345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295218 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.001 local terms energy: -145.419940 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.262 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: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -497.678454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.678454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.689147 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -145.037 Base-Backbone interact. energy: 3.424 local terms energy: -123.670477 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.872011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.872011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.950429 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.006 local terms energy: -166.597855 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -51.374 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: 350 Temperature: 0.950000 Total energy: -603.499115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883102 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.000 local terms energy: -163.685005 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.513 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: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -594.640229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874730 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.156 local terms energy: -158.946090 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.916 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: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -591.994329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257376 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.002 local terms energy: -161.653148 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -577.069410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.069410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.624759 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.528 local terms energy: -149.718983 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -568.680917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.016912 (E_RNA) where: Base-Base interactions energy: -425.462 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.004 local terms energy: -143.551046 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -579.573710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752151 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.218 local terms energy: -148.683458 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -582.450981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.450981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561583 (E_RNA) where: Base-Base interactions energy: -422.729 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.004 local terms energy: -159.828915 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -50.089 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -555.307307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.685837 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.000 local terms energy: -145.847145 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -491.193897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.932852 (E_RNA) where: Base-Base interactions energy: -369.126 where: short stacking energy: -125.632 Base-Backbone interact. energy: 0.260 local terms energy: -123.066542 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -39.491 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: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -604.955900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.955900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.092530 (E_RNA) where: Base-Base interactions energy: -444.245 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.122 local terms energy: -160.725725 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -52.335 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: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -608.368738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.503438 (E_RNA) where: Base-Base interactions energy: -451.917 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.156 local terms energy: -156.429958 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -50.568 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -601.943592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.943592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286905 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.003 local terms energy: -166.723117 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -583.613816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.613816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036454 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.002 local terms energy: -156.114847 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -577.967029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.967029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099566 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.008 local terms energy: -146.002532 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -574.981893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.246145 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.001 local terms energy: -147.008183 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.385 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -571.848857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.848857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456613 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.002 local terms energy: -157.899936 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -556.538021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.538021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.611603 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.018 local terms energy: -137.682613 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -49.100 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -556.765827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315513 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.009 local terms energy: -148.122153 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -514.867538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.867538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913359 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -140.984 Base-Backbone interact. energy: 0.372 local terms energy: -131.788772 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -618.691413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.691413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.734683 (E_RNA) where: Base-Base interactions energy: -451.641 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.001 local terms energy: -167.093441 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -51.481 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: 352 Temperature: 0.950000 Total energy: -611.955351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.955351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.304216 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -175.987 Base-Backbone interact. energy: -0.014 local terms energy: -167.537773 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.219 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: 352 Temperature: 1.000000 Total energy: -593.504259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.504259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.592872 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.036 local terms energy: -155.448375 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.928 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -580.065270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.065270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646323 (E_RNA) where: Base-Base interactions energy: -428.353 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.122 local terms energy: -152.170376 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -574.858483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072384 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.001 local terms energy: -151.764141 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -49.568 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: 352 Temperature: 1.150000 Total energy: -579.027198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.027198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259370 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.043 local terms energy: -147.458249 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -49.668 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: 352 Temperature: 1.200000 Total energy: -567.139604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.139604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.505659 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.030 local terms energy: -143.258605 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -567.252716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.252716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539271 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.002 local terms energy: -144.442170 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -559.040918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.264625 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.001 local terms energy: -147.808369 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -50.045 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: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -489.236085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.236085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.389884 (E_RNA) where: Base-Base interactions energy: -375.084 where: short stacking energy: -139.694 Base-Backbone interact. energy: 0.718 local terms energy: -116.023810 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -608.373370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.373370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.453032 (E_RNA) where: Base-Base interactions energy: -447.658 where: short stacking energy: -175.605 Base-Backbone interact. energy: -0.001 local terms energy: -160.793843 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -608.796498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.796498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.960907 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.001 local terms energy: -162.440476 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -601.095300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.275011 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.001 local terms energy: -163.469228 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.571 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -585.995423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137120 (E_RNA) where: Base-Base interactions energy: -426.101 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.144 local terms energy: -159.891607 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -47.596 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -584.672786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.672786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289912 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.010 local terms energy: -156.962889 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -570.231312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908047 (E_RNA) where: Base-Base interactions energy: -418.946 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.245 local terms energy: -151.716747 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -552.796762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076399 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.313 local terms energy: -139.962406 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -552.128367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.128367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.280912 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.158 local terms energy: -143.374576 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -551.014136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.014136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.544665 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.007 local terms energy: -139.519860 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -47.394 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -508.405105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.053979 (E_RNA) where: Base-Base interactions energy: -376.718 where: short stacking energy: -139.538 Base-Backbone interact. energy: 5.938 local terms energy: -138.274710 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -610.820822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.820822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.252752 (E_RNA) where: Base-Base interactions energy: -439.108 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.005 local terms energy: -172.139396 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -606.399673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.399673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455422 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.001 local terms energy: -163.792385 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -599.623838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.623838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.852598 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.000 local terms energy: -163.459730 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.280 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -591.915079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.915079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140899 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.050 local terms energy: -164.464332 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -570.693304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.693304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.972049 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.001 local terms energy: -146.666851 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -570.410963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899046 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.070 local terms energy: -153.009588 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -556.360802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.730860 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.002 local terms energy: -144.395584 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -45.395 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -564.434930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.434930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.626560 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.007 local terms energy: -139.979017 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -487.491309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.286970 (E_RNA) where: Base-Base interactions energy: -363.482 where: short stacking energy: -139.728 Base-Backbone interact. energy: -0.073 local terms energy: -126.732622 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 2.796 (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: 354 Temperature: 1.350000 Total energy: -547.910014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.910014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.188738 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.003 local terms energy: -127.299356 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.629 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -608.808504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.808504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.923463 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.001 local terms energy: -169.225601 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -51.890 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -602.053394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.053394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.280316 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.009 local terms energy: -167.950352 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -52.858 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -593.741828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901259 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.002 local terms energy: -156.901641 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -594.390487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.390487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.786063 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.001 local terms energy: -157.284325 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.354 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -572.460137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.896974 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.004 local terms energy: -145.893311 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -564.673553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.673553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.199425 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.290 local terms energy: -153.698649 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -559.497962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.497962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778644 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.002 local terms energy: -144.248642 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -45.725 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: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -553.894146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.894146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.212038 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.013 local terms energy: -142.349829 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -497.877470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.877470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.902071 (E_RNA) where: Base-Base interactions energy: -381.428 where: short stacking energy: -125.775 Base-Backbone interact. energy: 1.868 local terms energy: -119.341608 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -549.705157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.705157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.848945 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.244 local terms energy: -129.463147 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.196 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -611.020726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.259045 (E_RNA) where: Base-Base interactions energy: -443.781 where: short stacking energy: -174.140 Base-Backbone interact. energy: -0.001 local terms energy: -167.791687 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -610.645359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.645359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.980116 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.000 local terms energy: -163.006358 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -601.548305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.548305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803080 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.125 local terms energy: -165.775121 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -598.783867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.783867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193618 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.001 local terms energy: -160.365050 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.549 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: 356 Temperature: 1.100000 Total energy: -571.608476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.608476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952690 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.001 local terms energy: -146.458790 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -49.730 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -565.246153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.246153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.822316 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.211 local terms energy: -155.760172 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -555.984327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.944233 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.032 local terms energy: -148.307909 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.004 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: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -555.055677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.055677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714359 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.003 local terms energy: -148.381048 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -49.551 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -551.454863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.454863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134315 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.002 local terms energy: -141.745540 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -486.461477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.461477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.775678 (E_RNA) where: Base-Base interactions energy: -360.838 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.992 local terms energy: -130.944940 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 6.314 (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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -605.625330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.625330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747016 (E_RNA) where: Base-Base interactions energy: -447.296 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.003 local terms energy: -158.448076 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.444 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -605.229911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.229911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.256262 (E_RNA) where: Base-Base interactions energy: -444.099 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.167 local terms energy: -160.990366 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -48.479 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: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -599.365532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.365532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480678 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.124 local terms energy: -161.364344 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -592.225042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.424796 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.125 local terms energy: -151.104933 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -584.096804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.324825 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.002 local terms energy: -151.885876 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -569.214375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.214375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702496 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.003 local terms energy: -145.717931 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -550.583169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.583169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.893256 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.003 local terms energy: -147.222086 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -566.691757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.691757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138715 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.000 local terms energy: -147.729054 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.271 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -552.903127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.903127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.382325 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.002 local terms energy: -147.073567 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.179 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -478.276103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.276103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.043632 (E_RNA) where: Base-Base interactions energy: -358.589 where: short stacking energy: -129.666 Base-Backbone interact. energy: -0.947 local terms energy: -119.507254 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -35.373 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -610.748943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.748943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.912537 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.002 local terms energy: -173.140540 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -601.710091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046752 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.001 local terms energy: -170.558257 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -50.182 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: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -589.354798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.354798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.402248 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.002 local terms energy: -151.743174 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -600.388111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.388111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.815578 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.011 local terms energy: -164.870177 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -52.694 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: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -590.076243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.076243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.468617 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.004 local terms energy: -160.444991 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -566.166683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703199 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.002 local terms energy: -151.199105 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -561.869296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.114950 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.283 local terms energy: -133.387641 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -560.347763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.347763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.853288 (E_RNA) where: Base-Base interactions energy: -415.139 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.001 local terms energy: -145.713325 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -555.394343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.812586 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.290 local terms energy: -142.478912 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -45.354 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -482.728733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.728733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.511745 (E_RNA) where: Base-Base interactions energy: -359.181 where: short stacking energy: -133.780 Base-Backbone interact. energy: -1.308 local terms energy: -126.022932 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 3.783 (S_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: 359 Temperature: 0.900000 Total energy: -612.930915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.930915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.009407 (E_RNA) where: Base-Base interactions energy: -446.135 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.006 local terms energy: -166.867707 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -595.710468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.710468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113545 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.003 local terms energy: -152.052283 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.718 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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -590.977921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084229 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.001 local terms energy: -156.795278 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -592.628394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997446 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.144 local terms energy: -163.041747 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -586.723034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040221 (E_RNA) where: Base-Base interactions energy: -436.230 where: short stacking energy: -169.357 Base-Backbone interact. energy: 0.002 local terms energy: -150.812084 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -48.933 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -572.856548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.856548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150979 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.013 local terms energy: -141.421816 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -570.868227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.509272 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.122 local terms energy: -144.466716 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -560.215250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.215250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.528033 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.170 local terms energy: -137.482612 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -548.500080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.500080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.713522 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -148.340 Base-Backbone interact. energy: -0.001 local terms energy: -148.919415 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -472.533689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.533689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.421417 (E_RNA) where: Base-Base interactions energy: -353.728 where: short stacking energy: -132.371 Base-Backbone interact. energy: 5.666 local terms energy: -128.359564 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 3.888 (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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -616.662453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.662453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.895875 (E_RNA) where: Base-Base interactions energy: -445.536 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.001 local terms energy: -171.358893 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -596.009195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.009195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.021877 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.000 local terms energy: -156.409222 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -600.187912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.187912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588717 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.004 local terms energy: -160.171966 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.774 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -592.214991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.741505 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.402 local terms energy: -158.905894 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -586.167005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.167005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482974 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -162.217 Base-Backbone interact. energy: 0.465 local terms energy: -159.007718 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.092 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -569.017513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.306486 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.000 local terms energy: -143.321586 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -573.166820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.423172 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.122 local terms energy: -163.859149 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -47.610 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: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -571.840960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.840960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077210 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.002 local terms energy: -148.447850 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -552.645124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944210 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.184 local terms energy: -149.309007 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.443 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -478.053588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.053588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.495843 (E_RNA) where: Base-Base interactions energy: -355.051 where: short stacking energy: -130.130 Base-Backbone interact. energy: -0.284 local terms energy: -124.290444 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -613.679002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.679002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121323 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.000 local terms energy: -170.213282 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -606.653907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.885691 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.001 local terms energy: -165.897999 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -596.737499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.737499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.247977 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.001 local terms energy: -163.978303 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -589.751743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.251636 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.003 local terms energy: -155.619572 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -574.820019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.359691 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.558 local terms energy: -157.651624 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -576.960192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.308555 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.002 local terms energy: -155.900846 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -568.268510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402270 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.002 local terms energy: -148.373246 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -558.145582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.238996 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.042 local terms energy: -148.523336 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -555.500846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.570764 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.002 local terms energy: -137.032019 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -46.621 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -478.056761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.056761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.082567 (E_RNA) where: Base-Base interactions energy: -355.372 where: short stacking energy: -131.538 Base-Backbone interact. energy: 2.241 local terms energy: -127.951921 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -612.239591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.239591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.301057 (E_RNA) where: Base-Base interactions energy: -442.779 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.001 local terms energy: -169.521002 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.563 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: 362 Temperature: 0.950000 Total energy: -597.692812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.692812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267160 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.004 local terms energy: -162.423952 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -51.750 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -606.680170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.680170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711961 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.001 local terms energy: -167.468291 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -585.900986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.900986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107136 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.001 local terms energy: -146.022318 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.482 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: 362 Temperature: 1.100000 Total energy: -590.218904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.218904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425225 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.001 local terms energy: -162.954511 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.864 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: 362 Temperature: 1.150000 Total energy: -581.947411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.405714 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.001 local terms energy: -150.267082 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -561.727122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.946329 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.000 local terms energy: -138.937881 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -564.827994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.827994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.987782 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.001 local terms energy: -154.068090 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -546.743992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.743992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113947 (E_RNA) where: Base-Base interactions energy: -398.593 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.589 local terms energy: -147.931376 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -487.994588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.994588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.654004 (E_RNA) where: Base-Base interactions energy: -352.309 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.885 local terms energy: -142.460863 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -611.032756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.032756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392173 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.000 local terms energy: -167.930983 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -600.832968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.112197 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.196 local terms energy: -160.658261 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -592.906684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.906684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.178775 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.003 local terms energy: -161.975771 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -596.077567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291163 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.122 local terms energy: -161.516480 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -51.457 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: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -577.415488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.415488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.526085 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.002 local terms energy: -148.933446 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -582.143964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467587 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.002 local terms energy: -155.319274 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.780 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -573.394156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688110 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.001 local terms energy: -145.723338 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -47.470 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: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -552.370206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.370206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.783171 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -161.578 Base-Backbone interact. energy: 1.983 local terms energy: -145.506492 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -548.730253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.730253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.182221 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.061 local terms energy: -138.470675 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.755 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: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -480.619151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.619151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.218342 (E_RNA) where: Base-Base interactions energy: -367.522 where: short stacking energy: -137.080 Base-Backbone interact. energy: 2.662 local terms energy: -120.358179 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 4.599 (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: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -606.864482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.864482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.955868 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.002 local terms energy: -166.503540 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -51.188 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: 364 Temperature: 0.950000 Total energy: -608.003961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275125 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.000 local terms energy: -166.112289 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.864200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.071259 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.000 local terms energy: -160.537831 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -584.838534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199013 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.001 local terms energy: -154.680747 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -575.436994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.833305 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.042 local terms energy: -136.906987 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -568.567100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.567100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836792 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.001 local terms energy: -149.092325 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -566.387352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.387352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.005224 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.007 local terms energy: -151.352424 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -46.645 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -574.577274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.577274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761495 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.003 local terms energy: -146.502860 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.232 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -563.610400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012705 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.001 local terms energy: -154.516664 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -484.603170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.603170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.081311 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -132.835 Base-Backbone interact. energy: 0.768 local terms energy: -123.426811 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -40.689 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -616.159414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.159414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.504178 (E_RNA) where: Base-Base interactions energy: -447.867 where: short stacking energy: -174.391 Base-Backbone interact. energy: -0.001 local terms energy: -169.301374 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.345 (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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -599.882061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.882061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.113873 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.000 local terms energy: -155.515219 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -594.013360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328953 (E_RNA) where: Base-Base interactions energy: -438.491 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.169 local terms energy: -155.669315 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.842 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: 365 Temperature: 1.050000 Total energy: -596.001957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.270963 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.001 local terms energy: -158.781192 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -50.449 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: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -588.387484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.387484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853772 (E_RNA) where: Base-Base interactions energy: -436.318 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.015 local terms energy: -152.899887 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -565.234146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.234146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.548521 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.001 local terms energy: -146.076142 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -565.452970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617059 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.001 local terms energy: -144.253231 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.270 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -558.700168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.700168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334816 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.042 local terms energy: -154.534061 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.067 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -553.273344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.273344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.533490 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.005 local terms energy: -149.548830 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -48.375 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -491.817694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.817694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.343675 (E_RNA) where: Base-Base interactions energy: -369.672 where: short stacking energy: -133.010 Base-Backbone interact. energy: -0.084 local terms energy: -122.587881 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -41.305 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: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -605.338062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.635319 (E_RNA) where: Base-Base interactions energy: -440.063 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.003 local terms energy: -165.569448 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -596.629620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039293 (E_RNA) where: Base-Base interactions energy: -433.915 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.002 local terms energy: -163.122135 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -599.121220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.121220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.496517 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.001 local terms energy: -162.338561 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -47.118 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -585.091267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.091267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595078 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.005 local terms energy: -153.725046 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -577.768361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.768361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.973359 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.008 local terms energy: -146.620278 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -47.079 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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -581.255483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.255483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573641 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.001 local terms energy: -154.147071 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -562.222830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.380147 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.127 local terms energy: -151.058010 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -565.265971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.265971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611191 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.001 local terms energy: -144.777532 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.672 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -526.683603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.683603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.930785 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.613 local terms energy: -129.218906 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -550.056429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.056429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.457166 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.015 local terms energy: -132.336968 where: bonds (distance) C4'-P energy: -6.079 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.827676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913215 (E_RNA) where: Base-Base interactions energy: -447.340 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.001 local terms energy: -158.858257 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -606.127291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.127291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.363272 (E_RNA) where: Base-Base interactions energy: -441.333 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.000 local terms energy: -165.030093 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -591.032104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.274518 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.245 local terms energy: -155.652993 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.257 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -590.576368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.576368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645926 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.001 local terms energy: -152.703810 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -585.155055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.155055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.526237 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.000 local terms energy: -163.991143 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -585.128363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.128363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697606 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.002 local terms energy: -153.934591 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -51.194 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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -568.227978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.227978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.339647 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.017 local terms energy: -152.839753 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -546.885812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.005322 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.005 local terms energy: -140.452671 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -47.987 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -502.660879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.660879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.389075 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -148.033 Base-Backbone interact. energy: 0.000 local terms energy: -122.316706 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -555.971294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.971294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.222298 (E_RNA) where: Base-Base interactions energy: -410.913 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.002 local terms energy: -145.307429 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -45.527 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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -604.394222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.394222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459004 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.005 local terms energy: -164.196862 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.065 (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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -612.279094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.279094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.617238 (E_RNA) where: Base-Base interactions energy: -445.912 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.001 local terms energy: -166.704747 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -589.529314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.529314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804112 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.122 local terms energy: -157.785857 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -587.443474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.443474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589256 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.003 local terms energy: -159.212479 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -581.362290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.362290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804315 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.001 local terms energy: -157.670949 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.411 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: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -573.866202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.866202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.308012 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.402 local terms energy: -144.393507 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -558.432073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964160 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.003 local terms energy: -138.284445 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -550.445503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.445503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.727822 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.001 local terms energy: -132.611041 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -48.031 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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -563.462143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.462143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771553 (E_RNA) where: Base-Base interactions energy: -424.570 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.001 local terms energy: -139.200576 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -490.628929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.628929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.671711 (E_RNA) where: Base-Base interactions energy: -367.110 where: short stacking energy: -135.287 Base-Backbone interact. energy: 0.573 local terms energy: -125.135104 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -39.702 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -606.071203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.071203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329423 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.001 local terms energy: -167.387806 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -588.263110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.263110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501147 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.002 local terms energy: -155.986932 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -605.288193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.590593 (E_RNA) where: Base-Base interactions energy: -449.733 where: short stacking energy: -178.221 Base-Backbone interact. energy: 0.092 local terms energy: -155.950014 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -50.202 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -592.626679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867699 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.001 local terms energy: -161.096972 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -584.622646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149394 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.010 local terms energy: -156.171086 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -53.695 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -571.722124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144897 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.122 local terms energy: -151.866008 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -550.616438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.616438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172155 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.007 local terms energy: -138.890495 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -45.840 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -569.589824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.589824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.892862 (E_RNA) where: Base-Base interactions energy: -426.316 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.003 local terms energy: -143.573469 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -49.498 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: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -542.920726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.920726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.140469 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.026 local terms energy: -150.982221 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -481.433731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.433731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.183385 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -130.423 Base-Backbone interact. energy: 2.137 local terms energy: -129.206988 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -604.526317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.526317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905145 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.170 local terms energy: -162.792882 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -598.069434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284196 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.051 local terms energy: -166.435596 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -604.741477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076222 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.041 local terms energy: -167.362458 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -593.603385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.603385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.645717 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.000 local terms energy: -160.394977 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -583.213648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.560294 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.218 local terms energy: -154.131472 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -46.765 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: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.124958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.182836 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.125 local terms energy: -154.542092 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.702 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -569.170074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.262131 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.216 local terms energy: -155.634203 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.599 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -549.250418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.250418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.668258 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.003 local terms energy: -145.811874 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -534.281091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.281091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.597156 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.057 local terms energy: -139.273653 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -488.426425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.426425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.489406 (E_RNA) where: Base-Base interactions energy: -372.715 where: short stacking energy: -138.018 Base-Backbone interact. energy: -2.078 local terms energy: -114.696427 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -617.504079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.504079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.831873 (E_RNA) where: Base-Base interactions energy: -450.500 where: short stacking energy: -178.419 Base-Backbone interact. energy: -0.003 local terms energy: -167.328734 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -600.394598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.624893 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.001 local terms energy: -169.555909 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.853 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: 371 Temperature: 1.000000 Total energy: -597.432282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.432282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.673056 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.011 local terms energy: -166.613274 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -594.631152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851410 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.242 local terms energy: -157.144142 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.948 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -583.681751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.681751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836293 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.003 local terms energy: -153.515592 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -589.733114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.733114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.935892 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -168.797347 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -571.666966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.317133 (E_RNA) where: Base-Base interactions energy: -421.202 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.003 local terms energy: -151.112446 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -549.842741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378746 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -149.398 Base-Backbone interact. energy: 0.379 local terms energy: -150.035762 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -577.134998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.134998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448731 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.001 local terms energy: -150.451569 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.009 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -485.923253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.923253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.621697 (E_RNA) where: Base-Base interactions energy: -377.547 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.615 local terms energy: -112.460263 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 4.698 (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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -607.130305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.130305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388868 (E_RNA) where: Base-Base interactions energy: -442.336 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.001 local terms energy: -165.052446 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -607.589756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.589756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689095 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.000 local terms energy: -170.744482 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.563 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: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -596.866579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.866579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.043169 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -168.524 Base-Backbone interact. energy: 0.026 local terms energy: -158.234518 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -588.754143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.754143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855114 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.002 local terms energy: -158.434757 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -579.142224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205774 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.002 local terms energy: -153.665168 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.554 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: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -569.516200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.789984 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.158 local terms energy: -147.047289 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -572.171965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.171965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.543649 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.290 local terms energy: -149.280512 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.942 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -561.996161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685861 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.006 local terms energy: -149.625591 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.372 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -549.991815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404145 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.000 local terms energy: -146.272073 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -50.040 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -486.458638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.458638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.528393 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.954 local terms energy: -124.072379 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -35.169 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: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -607.314494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.314494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.332857 (E_RNA) where: Base-Base interactions energy: -446.745 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.002 local terms energy: -160.586116 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -601.577526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681237 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.291 local terms energy: -166.455100 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -595.876511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.876511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923862 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.041 local terms energy: -161.443254 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -596.264314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.264314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.570962 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.575 local terms energy: -157.019441 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.813 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: 373 Temperature: 1.100000 Total energy: -583.073776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377645 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.002 local terms energy: -150.066499 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -51.898 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -560.560220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.205938 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.004 local terms energy: -143.827302 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -48.313 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: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -581.612947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797140 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.007 local terms energy: -150.604778 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -48.752 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -569.599669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.928994 (E_RNA) where: Base-Base interactions energy: -423.364 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.002 local terms energy: -146.562926 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.956 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -560.161457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.376165 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.002 local terms energy: -133.383759 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -489.999587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.999587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.681220 (E_RNA) where: Base-Base interactions energy: -366.536 where: short stacking energy: -134.676 Base-Backbone interact. energy: 1.256 local terms energy: -125.400906 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -617.083661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.083661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.421156 (E_RNA) where: Base-Base interactions energy: -448.011 where: short stacking energy: -176.888 Base-Backbone interact. energy: -0.004 local terms energy: -169.406199 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -52.591 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -609.095415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.095415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.334696 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.001 local terms energy: -166.599418 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.292 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: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -597.504051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.874610 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.631 local terms energy: -160.154816 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.335 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -579.948963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.948963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007844 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.004 local terms energy: -147.813683 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -50.833 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -587.550840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881827 (E_RNA) where: Base-Base interactions energy: -434.860 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.007 local terms energy: -153.014405 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -559.458005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.980483 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.013 local terms energy: -137.444973 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -47.157 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -569.359616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.359616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581498 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.003 local terms energy: -147.269106 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -47.632 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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -569.544752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.544752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882113 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.003 local terms energy: -152.593494 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -561.883593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.883593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.734625 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.001 local terms energy: -141.093713 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -47.313 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -509.060819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.060819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.696201 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -141.709 Base-Backbone interact. energy: 3.444 local terms energy: -139.864087 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -38.388 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -619.767565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.767565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.977603 (E_RNA) where: Base-Base interactions energy: -449.994 where: short stacking energy: -176.919 Base-Backbone interact. energy: -0.001 local terms energy: -170.082295 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -600.183115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.183115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486296 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.001 local terms energy: -158.159309 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -607.333308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.614251 (E_RNA) where: Base-Base interactions energy: -440.818 where: short stacking energy: -174.723 Base-Backbone interact. energy: -0.160 local terms energy: -166.636884 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -51.433 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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -592.941896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.184351 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.001 local terms energy: -152.642019 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -575.309133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.309133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.511537 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.031 local terms energy: -145.362000 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -574.582133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951349 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -144.117289 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -551.775093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.775093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.431968 (E_RNA) where: Base-Base interactions energy: -408.937 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.017 local terms energy: -143.477187 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -571.801457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.801457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247567 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.000 local terms energy: -152.736880 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.313 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: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -562.502956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.502956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845296 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.002 local terms energy: -145.822144 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.093 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: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -493.346856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.346856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.116153 (E_RNA) where: Base-Base interactions energy: -357.541 where: short stacking energy: -128.466 Base-Backbone interact. energy: 1.422 local terms energy: -137.997226 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -615.771545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.771545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.813046 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -174.274 Base-Backbone interact. energy: -0.001 local terms energy: -168.848891 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -601.674667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812911 (E_RNA) where: Base-Base interactions energy: -448.919 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.001 local terms energy: -152.892601 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -593.779256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144464 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.001 local terms energy: -153.864873 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -51.081 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -604.782514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.782514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800240 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.001 local terms energy: -165.739316 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -592.886398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.886398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067644 (E_RNA) where: Base-Base interactions energy: -445.025 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.041 local terms energy: -148.001028 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -580.659949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724044 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.003 local terms energy: -152.961562 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -575.694974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.694974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115148 (E_RNA) where: Base-Base interactions energy: -428.238 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.260 local terms energy: -147.617891 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.722 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: 376 Temperature: 1.250000 Total energy: -542.461897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.461897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.593641 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.010 local terms energy: -132.827427 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 1.132 (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: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -558.735604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.735604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139355 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.001 local terms energy: -145.229770 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.384 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -495.897177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.897177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.475166 (E_RNA) where: Base-Base interactions energy: -363.559 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.648 local terms energy: -139.268175 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -614.672825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.672825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.044971 (E_RNA) where: Base-Base interactions energy: -450.622 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.122 local terms energy: -164.300028 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -608.896375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.896375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053135 (E_RNA) where: Base-Base interactions energy: -443.476 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.002 local terms energy: -165.574899 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -600.266169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.266169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.793166 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.001 local terms energy: -168.035421 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -584.916764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.205267 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.001 local terms energy: -158.570692 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -584.437742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.437742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873813 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.001 local terms energy: -157.804887 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -577.315470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.648338 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.042 local terms energy: -147.991308 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -565.234765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.234765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.463900 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.007 local terms energy: -153.676908 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -563.000664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167740 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.001 local terms energy: -138.032572 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -50.029 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -545.003277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.420492 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.440 local terms energy: -125.818340 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -495.552058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.552058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.847059 (E_RNA) where: Base-Base interactions energy: -372.983 where: short stacking energy: -136.092 Base-Backbone interact. energy: 6.144 local terms energy: -129.007625 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -39.695 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: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -607.372671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.372671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.452049 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.001 local terms energy: -167.722624 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -604.090049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.090049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.384906 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.001 local terms energy: -164.133004 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -588.785783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.785783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045537 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.001 local terms energy: -157.568875 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -583.361077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.361077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728181 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -163.246 Base-Backbone interact. energy: 0.012 local terms energy: -158.149434 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.751 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -577.654923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.654923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.041694 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.002 local terms energy: -148.444047 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -576.715473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.715473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315445 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.055 local terms energy: -148.839003 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.574 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: 378 Temperature: 1.200000 Total energy: -576.777326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.777326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136258 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.009 local terms energy: -165.612796 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.359 (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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -558.906465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.959483 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.594 local terms energy: -134.211205 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -494.023593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.023593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.555381 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -143.840 Base-Backbone interact. energy: 1.662 local terms energy: -112.951793 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -533.698057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.698057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.952157 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.005 local terms energy: -131.112946 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -45.727 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: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -602.900789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.900789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.078051 (E_RNA) where: Base-Base interactions energy: -438.115 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.001 local terms energy: -164.961741 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -598.431038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.431038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721856 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.000 local terms energy: -159.158441 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -596.028248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.028248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.299935 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.001 local terms energy: -166.062435 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -585.302398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.822700 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.001 local terms energy: -158.401495 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -47.285 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -583.374189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436250 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.008 local terms energy: -158.655460 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.039 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -566.952276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216869 (E_RNA) where: Base-Base interactions energy: -421.795 where: short stacking energy: -163.926 Base-Backbone interact. energy: 1.074 local terms energy: -146.694292 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -572.468329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.468329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753650 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.199 local terms energy: -150.421449 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -555.246040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.734483 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.006 local terms energy: -140.182932 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -49.029 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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -500.414120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.414120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.760151 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.644 local terms energy: -111.738800 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -555.450204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756239 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.003 local terms energy: -138.890148 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -45.430 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.656904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680442 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.239 local terms energy: -163.715242 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -619.372252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.372252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.424688 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.007 local terms energy: -173.723395 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -50.856 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -587.761027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.174674 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.001 local terms energy: -147.974288 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -587.707867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.918252 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.001 local terms energy: -158.131794 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -51.173 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: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -586.719590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.719590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998413 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.002 local terms energy: -161.001196 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -575.726626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.726626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.189724 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.005 local terms energy: -148.111319 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -45.845 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: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -566.375796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.375796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673469 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.002 local terms energy: -153.925265 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -573.633061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.633061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367410 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.240 local terms energy: -150.467034 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -499.994087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.994087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.312593 (E_RNA) where: Base-Base interactions energy: -376.327 where: short stacking energy: -139.629 Base-Backbone interact. energy: 4.484 local terms energy: -129.469514 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -553.023641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.023641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.217131 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.001 local terms energy: -147.114205 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.114 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -614.429768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.429768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.628332 (E_RNA) where: Base-Base interactions energy: -448.600 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.411 local terms energy: -165.617617 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -51.906 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -593.623892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962990 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.041 local terms energy: -156.062115 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -48.960 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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.553638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.553638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.262781 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.002 local terms energy: -165.188386 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -600.642418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.642418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733848 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.005 local terms energy: -160.290575 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -53.102 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: 381 Temperature: 1.100000 Total energy: -575.349075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.569156 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.289 local terms energy: -155.238070 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -574.803410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.166491 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.001 local terms energy: -161.459429 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.371 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -573.720485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.720485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627206 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.002 local terms energy: -150.077926 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -569.551787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.551787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.813247 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.295 local terms energy: -153.635321 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -512.284067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.212094 (E_RNA) where: Base-Base interactions energy: -381.630 where: short stacking energy: -147.993 Base-Backbone interact. energy: 1.318 local terms energy: -132.899946 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -41.497 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -539.096143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.096143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.919907 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.587 local terms energy: -132.950117 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -612.701372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.701372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.981765 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.361 local terms energy: -172.393788 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -597.087282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372528 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.001 local terms energy: -158.961292 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.999 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -594.875114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.056069 (E_RNA) where: Base-Base interactions energy: -432.274 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.004 local terms energy: -162.778278 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.948 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -595.293019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.293019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368675 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.002 local terms energy: -167.420129 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -578.266367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.379250 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.002 local terms energy: -148.107997 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -565.977177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.977177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.391182 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.001 local terms energy: -145.478464 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -47.975 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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -575.783416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.056678 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.354 local terms energy: -151.560288 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -570.961565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527178 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.001 local terms energy: -148.524594 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -548.749041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.749041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.065591 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.732 local terms energy: -148.180504 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -45.622 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: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -495.398125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.398125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.069575 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.536 local terms energy: -125.639406 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -620.234625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.234625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.603988 (E_RNA) where: Base-Base interactions energy: -443.665 where: short stacking energy: -174.987 Base-Backbone interact. energy: -0.005 local terms energy: -176.934027 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.111 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -609.091643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.091643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.448365 (E_RNA) where: Base-Base interactions energy: -447.654 where: short stacking energy: -174.630 Base-Backbone interact. energy: 0.609 local terms energy: -162.403450 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.371333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.641080 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.001 local terms energy: -159.079745 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -51.625 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -583.000134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.000134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132681 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.004 local terms energy: -151.540489 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -584.185209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335694 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.002 local terms energy: -153.016377 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.327 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: 383 Temperature: 1.150000 Total energy: -588.326829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.657113 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.231 local terms energy: -156.042246 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -561.511650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.511650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844547 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.197 local terms energy: -132.484120 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -555.689190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.689190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008894 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.239 local terms energy: -140.915304 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -557.472687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.810874 (E_RNA) where: Base-Base interactions energy: -414.281 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.083 local terms energy: -144.402086 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -510.354188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.354188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.574321 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.013 local terms energy: -122.226133 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 1.220 (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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -615.239833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.239833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.585674 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.001 local terms energy: -175.071259 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.907188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.907188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154229 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.005 local terms energy: -168.066867 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -591.181849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317461 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.001 local terms energy: -157.651265 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -50.998 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -596.193070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.300949 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.048 local terms energy: -163.122137 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.869353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.869353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.231822 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.122 local terms energy: -159.858814 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -575.490063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721435 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.003 local terms energy: -149.727369 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -561.922075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.922075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298882 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.004 local terms energy: -153.350903 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -565.078722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474238 (E_RNA) where: Base-Base interactions energy: -410.621 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.002 local terms energy: -154.851336 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -558.811454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.811454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.355496 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.021 local terms energy: -147.496538 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -504.019706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.019706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.527784 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.488 local terms energy: -130.275031 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -35.811 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: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -613.494102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.494102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.533155 (E_RNA) where: Base-Base interactions energy: -450.470 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.041 local terms energy: -163.022082 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -604.099856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.099856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.305130 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.001 local terms energy: -164.823693 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -587.098222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.098222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465761 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.010 local terms energy: -160.398422 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -51.379 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: 385 Temperature: 1.050000 Total energy: -601.999165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.999165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201639 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.426897 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -591.692432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918914 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.001 local terms energy: -160.630886 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -572.198982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.198982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952154 (E_RNA) where: Base-Base interactions energy: -420.263 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.005 local terms energy: -152.684881 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -581.689638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985593 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.187 local terms energy: -152.979259 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -558.581376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.701856 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.157 local terms energy: -150.020302 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -561.726706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.726706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129589 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.212 local terms energy: -137.220881 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -49.816 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -492.866088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.866088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.506595 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -139.021 Base-Backbone interact. energy: 1.923 local terms energy: -116.693738 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -609.619823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.619823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.791701 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.045 local terms energy: -167.691910 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -595.937004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.966586 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.044 local terms energy: -155.884976 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -594.399924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.399924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661015 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.003 local terms energy: -163.796189 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -598.137862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.277772 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -174.671 Base-Backbone interact. energy: -0.044 local terms energy: -157.508273 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -582.040342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229800 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.010 local terms energy: -153.841607 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -584.884401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.145160 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.005 local terms energy: -154.455095 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -50.127 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -562.536783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.536783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.141545 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.635 local terms energy: -145.449046 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -563.355822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.034984 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.042 local terms energy: -140.036952 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -554.510058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.510058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.967540 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.123 local terms energy: -151.584625 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -48.582 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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -485.084180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.084180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.984213 (E_RNA) where: Base-Base interactions energy: -364.230 where: short stacking energy: -132.268 Base-Backbone interact. energy: 1.338 local terms energy: -123.091896 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -37.029 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: 387 Temperature: 0.900000 Total energy: -606.271248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.873904 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.007 local terms energy: -162.330588 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.990 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: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -602.204396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.327813 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.001 local terms energy: -163.879154 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -598.366207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.366207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.662472 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.122 local terms energy: -161.914994 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -589.999443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.302594 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.004 local terms energy: -152.275666 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.986 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: 387 Temperature: 1.100000 Total energy: -587.738999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.738999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033771 (E_RNA) where: Base-Base interactions energy: -443.243 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.001 local terms energy: -144.790243 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -51.740 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: 387 Temperature: 1.150000 Total energy: -580.346209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.346209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734526 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.002 local terms energy: -152.444702 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -566.497820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.497820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589412 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.011 local terms energy: -143.864228 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -48.227 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -562.786677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.786677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133783 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.001 local terms energy: -152.296396 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -554.742416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217091 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -157.661 Base-Backbone interact. energy: 0.977 local terms energy: -146.206360 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.580 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -486.412518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.412518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.360961 (E_RNA) where: Base-Base interactions energy: -360.876 where: short stacking energy: -132.621 Base-Backbone interact. energy: 3.563 local terms energy: -130.047912 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -611.539593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.539593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.827819 (E_RNA) where: Base-Base interactions energy: -445.090 where: short stacking energy: -176.134 Base-Backbone interact. energy: -0.239 local terms energy: -166.498732 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -603.702634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.702634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055579 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.001 local terms energy: -166.475876 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.353 (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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -599.816194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.816194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.132192 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.001 local terms energy: -159.447513 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -51.813 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -582.796195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091082 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.602 local terms energy: -153.885219 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -583.816061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222930 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.000 local terms energy: -151.938140 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.149 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -588.659826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807510 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.001 local terms energy: -155.307493 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -566.590824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141298 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -159.972 Base-Backbone interact. energy: 0.065 local terms energy: -145.927291 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -48.820 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: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -558.641050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800783 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.004 local terms energy: -136.396296 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -556.599306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.599306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.070459 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.002 local terms energy: -152.923347 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -49.753 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -478.469153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.469153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.942169 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.958 local terms energy: -113.312490 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -600.721515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.949570 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.001 local terms energy: -162.610023 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -606.842202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.842202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.903193 (E_RNA) where: Base-Base interactions energy: -436.549 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.000 local terms energy: -170.353558 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -49.575 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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -595.778542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.778542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992533 (E_RNA) where: Base-Base interactions energy: -436.220 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.001 local terms energy: -159.772063 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.980 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: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -584.522662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.522662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767642 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.002 local terms energy: -155.105966 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -580.157398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.157398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323054 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.014 local terms energy: -160.312547 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -582.683701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.710386 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.000 local terms energy: -154.819121 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.027 (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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -583.112504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.431420 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.004 local terms energy: -153.592977 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -561.553838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.553838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.035885 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.239 local terms energy: -150.890366 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -562.154782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902986 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.000 local terms energy: -149.695127 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -49.426 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -501.736532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.736532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.161806 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -138.414 Base-Backbone interact. energy: 1.472 local terms energy: -121.591024 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -37.536 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: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -611.867576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.867576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.940001 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -173.855 Base-Backbone interact. energy: -0.000 local terms energy: -166.036582 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -597.229875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825174 (E_RNA) where: Base-Base interactions energy: -442.111 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.608 local terms energy: -156.182305 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -595.748487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769715 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.041 local terms energy: -167.522047 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -578.238496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.238496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396984 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.160 local terms energy: -150.937121 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -579.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.804491 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.001 local terms energy: -156.077320 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -569.561955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.561955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749289 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.021 local terms energy: -141.682936 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -575.009857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.009857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.113908 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.331 local terms energy: -148.509953 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -567.291630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.291630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846681 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.243 local terms energy: -162.389777 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -557.706705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.706705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.087355 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.003 local terms energy: -136.507361 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -490.448450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.448450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.486643 (E_RNA) where: Base-Base interactions energy: -380.454 where: short stacking energy: -147.981 Base-Backbone interact. energy: 0.163 local terms energy: -111.195387 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -611.281518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.281518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.356668 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.001 local terms energy: -166.807628 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -53.110 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: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -602.506776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.582532 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.001 local terms energy: -164.087287 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -592.259268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.259268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329138 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.003 local terms energy: -160.791535 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.098 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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -588.555500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618420 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.005 local terms energy: -158.083080 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.704 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -574.455494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.455494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.626152 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.168 local terms energy: -152.723968 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -577.168007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.477594 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.378 local terms energy: -152.018782 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -578.030636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.353712 (E_RNA) where: Base-Base interactions energy: -433.690 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.048 local terms energy: -145.073062 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -567.649343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.649343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999297 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.003 local terms energy: -143.692430 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -555.140399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.140399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893528 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -163.270 Base-Backbone interact. energy: 0.918 local terms energy: -143.198711 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -48.988 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: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -493.471644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.471644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.526016 (E_RNA) where: Base-Base interactions energy: -376.415 where: short stacking energy: -139.066 Base-Backbone interact. energy: 0.063 local terms energy: -118.173304 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -610.410007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.410007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566412 (E_RNA) where: Base-Base interactions energy: -454.777 where: short stacking energy: -176.367 Base-Backbone interact. energy: -0.000 local terms energy: -155.908702 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -604.575959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.575959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.784238 (E_RNA) where: Base-Base interactions energy: -438.799 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.008 local terms energy: -165.977038 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -596.530934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.805874 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.003 local terms energy: -157.076711 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -45.845 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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -587.087090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357321 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.284 local terms energy: -151.863107 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -595.882524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.280393 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.126 local terms energy: -153.945929 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -568.760773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.760773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.036421 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.019 local terms energy: -134.821725 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -45.905 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -578.441972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.441972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662872 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.031 local terms energy: -156.345456 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -564.158533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.502516 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.002 local terms energy: -145.217380 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -557.089849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.651562 (E_RNA) where: Base-Base interactions energy: -414.852 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.602 local terms energy: -142.198021 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -513.654364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.654364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.205280 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -139.759 Base-Backbone interact. energy: 2.341 local terms energy: -139.777127 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -36.973 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: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -608.351452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.351452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.493518 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.008 local terms energy: -165.322507 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -597.701744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.701744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905471 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.163 local terms energy: -158.212648 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.458 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: 393 Temperature: 1.000000 Total energy: -596.529367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.529367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.695662 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.000 local terms energy: -161.379016 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -602.848058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.931300 (E_RNA) where: Base-Base interactions energy: -447.414 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.002 local terms energy: -155.515558 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -582.235348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.235348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.376085 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.005 local terms energy: -152.593283 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -580.310048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.310048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400960 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.007 local terms energy: -148.447717 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -569.979291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128035 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.002 local terms energy: -155.820759 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -568.502298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.502298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688009 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.006 local terms energy: -143.896223 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -551.512876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.512876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.037491 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.002 local terms energy: -142.023755 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -51.458 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: 393 Temperature: 1.350000 Total energy: -497.478090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.478090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.139826 (E_RNA) where: Base-Base interactions energy: -359.042 where: short stacking energy: -138.916 Base-Backbone interact. energy: -0.248 local terms energy: -142.849625 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 4.662 (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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -612.028935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.028935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.477207 (E_RNA) where: Base-Base interactions energy: -445.462 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.002 local terms energy: -167.013358 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -52.298 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -603.854212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943836 (E_RNA) where: Base-Base interactions energy: -443.292 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.000 local terms energy: -161.409619 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -598.157273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.157273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.343746 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.280 local terms energy: -160.577897 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -48.680 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -591.694727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.694727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010748 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -174.210 Base-Backbone interact. energy: 0.413 local terms energy: -153.558525 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.003 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -579.303843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.630233 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.042 local terms energy: -144.256565 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -50.215 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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -564.889983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953954 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -163.043 Base-Backbone interact. energy: 0.161 local terms energy: -139.820553 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -569.521437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.521437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009525 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.002 local terms energy: -148.014598 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.895 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -558.487663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052995 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.005 local terms energy: -150.266993 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.055 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -548.078771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.078771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.247604 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.004 local terms energy: -139.721659 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -47.900 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -496.149508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.149508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.287993 (E_RNA) where: Base-Base interactions energy: -362.282 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.021 local terms energy: -134.985218 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -602.398270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.731548 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.000 local terms energy: -174.150231 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -605.778164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.894228 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.002 local terms energy: -165.212982 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -592.143842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.143842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538086 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.185 local terms energy: -165.500968 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -592.505117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.505117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.678019 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.003 local terms energy: -156.215376 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.702 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -586.797570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.442249 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.001 local terms energy: -162.799809 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -576.170083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772307 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.009 local terms energy: -151.342209 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -554.882490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.882490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304443 (E_RNA) where: Base-Base interactions energy: -415.678 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.005 local terms energy: -139.622141 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -569.639267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.262152 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.248 local terms energy: -148.587330 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -545.648157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.648157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.091820 (E_RNA) where: Base-Base interactions energy: -406.266 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.022 local terms energy: -139.803990 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -47.486 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -491.385166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.385166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.428887 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -140.214 Base-Backbone interact. energy: 3.676 local terms energy: -129.083419 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -614.182301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.182301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.375241 (E_RNA) where: Base-Base interactions energy: -452.107 where: short stacking energy: -176.081 Base-Backbone interact. energy: -0.001 local terms energy: -162.267179 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.909 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -599.314731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.314731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.844004 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.002 local terms energy: -166.697119 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.333 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -600.291833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.291833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358523 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -161.106690 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -583.661821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.661821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.012558 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.015 local terms energy: -150.587786 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -49.387 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -589.422641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841182 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.123 local terms energy: -159.759681 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -575.565925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748830 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.006 local terms energy: -151.803245 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -578.823764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.823764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.012291 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.000 local terms energy: -141.713178 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.224 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -542.470622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.003761 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.003 local terms energy: -130.774903 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -499.888164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.888164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.416289 (E_RNA) where: Base-Base interactions energy: -371.242 where: short stacking energy: -140.719 Base-Backbone interact. energy: 3.073 local terms energy: -134.247085 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 2.528 (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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -541.354520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.354520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.625503 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -147.398 Base-Backbone interact. energy: -0.002 local terms energy: -137.145132 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.738 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -610.851029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.851029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880817 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -170.787298 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -52.441 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: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -598.073773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.324520 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.001 local terms energy: -163.626699 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -589.240518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309816 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.239 local terms energy: -152.940631 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -589.029267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.029267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279594 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.001 local terms energy: -152.400102 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -576.383146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.624957 (E_RNA) where: Base-Base interactions energy: -423.442 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.282 local terms energy: -152.901169 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -47.716 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -589.136906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530111 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.000 local terms energy: -163.225162 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -573.132519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269918 (E_RNA) where: Base-Base interactions energy: -419.058 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.002 local terms energy: -154.523155 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -513.785797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.785797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.915627 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -141.936 Base-Backbone interact. energy: -0.316 local terms energy: -140.698117 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -549.918708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.918708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.401793 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.018 local terms energy: -144.915500 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -45.507 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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -549.440949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.440949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.670999 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.004 local terms energy: -136.635022 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -609.771010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.771010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.205924 (E_RNA) where: Base-Base interactions energy: -440.461 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.619 local terms energy: -169.126034 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -52.444 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: 398 Temperature: 0.950000 Total energy: -598.925397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.925397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.147181 (E_RNA) where: Base-Base interactions energy: -447.541 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.001 local terms energy: -153.161310 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -601.594328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.594328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.706416 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.002 local terms energy: -166.968279 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -597.819963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123115 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.002 local terms energy: -166.879298 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -583.604925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.604925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.901461 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.003 local terms energy: -149.491936 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -568.177271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.177271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.878647 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -158.766 Base-Backbone interact. energy: 0.947 local terms energy: -151.830002 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -574.185172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.185172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.981213 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -166.133 Base-Backbone interact. energy: 0.478 local terms energy: -147.358007 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -483.156502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.156502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.915679 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -132.983 Base-Backbone interact. energy: -0.179 local terms energy: -121.511686 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -532.366097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.366097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.243438 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.001 local terms energy: -137.341458 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -534.850671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.850671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.409598 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.002 local terms energy: -140.360795 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -620.337244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.337244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.458386 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.000 local terms energy: -176.248085 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -49.621 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -605.704259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.704259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.776255 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.001 local terms energy: -158.549070 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -598.577897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803007 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.239 local terms energy: -162.096612 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -591.582541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.582541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667657 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.002 local terms energy: -151.867747 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -52.492 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: 399 Temperature: 1.100000 Total energy: -585.679641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043370 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.002 local terms energy: -153.483311 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -49.218 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -575.901333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.028976 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.001 local terms energy: -153.724725 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.141 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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -567.854969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.854969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159821 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.003 local terms energy: -155.005556 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -519.554663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.554663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.352710 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -145.952 Base-Backbone interact. energy: 0.531 local terms energy: -127.837492 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -538.675464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.675464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.314581 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.003 local terms energy: -132.275702 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -533.119947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.119947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.832937 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.000 local terms energy: -134.155283 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -46.856 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -602.831646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.873034 (E_RNA) where: Base-Base interactions energy: -440.622 where: short stacking energy: -166.298 Base-Backbone interact. energy: 0.098 local terms energy: -162.348614 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.740 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -609.300875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.300875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.613659 (E_RNA) where: Base-Base interactions energy: -444.245 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.043 local terms energy: -165.326124 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -598.534210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.770732 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.001 local terms energy: -158.332593 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -591.891633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.891633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151056 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.003 local terms energy: -157.804024 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.935 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: 400 Temperature: 1.100000 Total energy: -583.588543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.588543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.767790 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.000 local terms energy: -154.529984 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -49.920 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -584.751253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.751253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064594 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.020 local terms energy: -159.981513 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -565.279838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.279838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603078 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.043 local terms energy: -140.087522 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -48.828 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -527.117401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.117401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.844906 (E_RNA) where: Base-Base interactions energy: -377.851 where: short stacking energy: -142.478 Base-Backbone interact. energy: 0.150 local terms energy: -150.144024 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -541.468322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.468322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.119483 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.006 local terms energy: -141.614979 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -547.800508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.800508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034177 (E_RNA) where: Base-Base interactions energy: -404.208 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.004 local terms energy: -143.822296 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -46.629 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: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -617.670508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.670508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.797858 (E_RNA) where: Base-Base interactions energy: -446.704 where: short stacking energy: -176.870 Base-Backbone interact. energy: -0.001 local terms energy: -171.092853 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -51.496 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -601.629417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.826593 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.239 local terms energy: -161.414761 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.838 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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -600.991801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.991801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173770 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.003 local terms energy: -162.863590 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.812 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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -591.447703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065842 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -173.101 Base-Backbone interact. energy: -0.002 local terms energy: -157.400385 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -48.809 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -583.287045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.287045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919322 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.006 local terms energy: -156.548729 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -48.266 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -581.658472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.658472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045698 (E_RNA) where: Base-Base interactions energy: -435.152 where: short stacking energy: -167.576 Base-Backbone interact. energy: 0.362 local terms energy: -147.255654 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -569.364958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788788 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.004 local terms energy: -143.749435 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.580 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: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -542.344465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.344465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019677 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.007 local terms energy: -128.685097 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -46.668 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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -506.145350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.253021 (E_RNA) where: Base-Base interactions energy: -371.100 where: short stacking energy: -136.812 Base-Backbone interact. energy: 2.978 local terms energy: -139.130851 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -537.268979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.381582 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.142 local terms energy: -134.771057 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -609.940157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.940157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.096256 (E_RNA) where: Base-Base interactions energy: -443.570 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.041 local terms energy: -166.485230 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.737 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -599.832181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487440 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.239 local terms energy: -159.185016 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.655 (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: 402 Temperature: 1.000000 Total energy: -595.079881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.079881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959575 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.000 local terms energy: -164.357540 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -591.871531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128938 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.165 local terms energy: -157.701918 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -587.515031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.625060 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -151.938341 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -579.312393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.523831 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.019 local terms energy: -161.269604 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -568.863262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.863262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272599 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -163.583 Base-Backbone interact. energy: 0.448 local terms energy: -143.155268 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.243 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: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -540.227672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.227672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463549 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.241 local terms energy: -143.105487 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -548.601619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.601619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.011886 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.002 local terms energy: -129.926345 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -505.924292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.924292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.016794 (E_RNA) where: Base-Base interactions energy: -372.035 where: short stacking energy: -138.964 Base-Backbone interact. energy: 1.466 local terms energy: -136.447295 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -612.103584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.103584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.600108 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -179.296 Base-Backbone interact. energy: -0.002 local terms energy: -168.202107 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -613.052555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.052555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.164778 (E_RNA) where: Base-Base interactions energy: -445.850 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.002 local terms energy: -167.313039 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -598.000375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084544 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.000 local terms energy: -160.791841 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -584.225846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.225846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570632 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -162.291 Base-Backbone interact. energy: 0.053 local terms energy: -150.431879 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -577.678350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.678350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171656 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.009 local terms energy: -151.202124 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -49.177 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: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -574.795494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.795494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.127340 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.240 local terms energy: -133.479946 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -563.377099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.377099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.650003 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.001 local terms energy: -151.611786 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.490 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -551.861962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.861962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.020253 (E_RNA) where: Base-Base interactions energy: -421.229 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.002 local terms energy: -131.162940 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -541.239916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.239916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.682635 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.003 local terms energy: -135.532435 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -48.280 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -477.915770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.915770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.865471 (E_RNA) where: Base-Base interactions energy: -362.023 where: short stacking energy: -133.130 Base-Backbone interact. energy: -0.470 local terms energy: -117.371879 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -610.756440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.756440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.862362 (E_RNA) where: Base-Base interactions energy: -444.782 where: short stacking energy: -174.412 Base-Backbone interact. energy: -0.280 local terms energy: -165.982446 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -52.389 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -599.865906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102769 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.041 local terms energy: -157.768513 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -598.240626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.240626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430738 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.813761 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -593.605201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.166283 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.001 local terms energy: -157.943831 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -569.598432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707164 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.002 local terms energy: -138.902936 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -571.365780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582271 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.000 local terms energy: -150.136734 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -47.552 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: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -565.552999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.992971 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.569 local terms energy: -152.152212 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -564.332178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154550 (E_RNA) where: Base-Base interactions energy: -410.809 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.002 local terms energy: -154.342890 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.432 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -501.691095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.691095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.097917 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -130.101 Base-Backbone interact. energy: 0.106 local terms energy: -132.239816 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -553.766070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.766070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.257365 (E_RNA) where: Base-Base interactions energy: -412.077 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.009 local terms energy: -142.171321 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -49.135 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -609.310038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.310038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.427775 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.000 local terms energy: -175.434411 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -610.180396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.180396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.227069 (E_RNA) where: Base-Base interactions energy: -446.293 where: short stacking energy: -175.217 Base-Backbone interact. energy: -0.001 local terms energy: -163.933792 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -592.835192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252545 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.001 local terms energy: -166.152520 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -588.480442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766158 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.001 local terms energy: -163.853298 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -576.624306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.624306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035544 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.001 local terms energy: -146.680738 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -573.792925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.792925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.961001 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.001 local terms energy: -151.291620 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.888 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: 405 Temperature: 1.200000 Total energy: -569.392065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.392065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530087 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.005 local terms energy: -137.932314 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.217 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: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -518.667723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.667723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.048917 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -142.563 Base-Backbone interact. energy: 1.139 local terms energy: -131.736916 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -550.604086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.604086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.874722 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.004 local terms energy: -151.558570 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -541.237893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.237893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.518012 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.002 local terms energy: -128.418751 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -612.496094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.496094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.692456 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.016 local terms energy: -168.706447 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -617.141010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.141010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.501605 (E_RNA) where: Base-Base interactions energy: -449.426 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.125 local terms energy: -167.955023 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -604.125654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.125654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525890 (E_RNA) where: Base-Base interactions energy: -447.200 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.001 local terms energy: -157.642182 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -583.574122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.574122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770732 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.635 local terms energy: -154.828876 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -585.681138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959898 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.001 local terms energy: -156.793525 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -571.609820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.868146 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.008 local terms energy: -147.541730 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.752 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: 406 Temperature: 1.200000 Total energy: -565.830890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.830890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308575 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.148 local terms energy: -144.921319 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -49.965 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -483.357188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.357188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.664788 (E_RNA) where: Base-Base interactions energy: -359.904 where: short stacking energy: -141.555 Base-Backbone interact. energy: 1.850 local terms energy: -130.610328 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -551.443405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.842919 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.161 local terms energy: -133.862263 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -48.684 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -538.428945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691606 (E_RNA) where: Base-Base interactions energy: -404.597 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.011 local terms energy: -134.083597 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -48.047 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: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -610.247732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.247732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.260201 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.001 local terms energy: -164.696790 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -51.281 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: 407 Temperature: 0.950000 Total energy: -607.815355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.815355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.972306 (E_RNA) where: Base-Base interactions energy: -444.935 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.001 local terms energy: -163.035698 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -603.048763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.048763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.333269 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.000 local terms energy: -163.870724 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -594.971815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.971815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998529 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.001 local terms energy: -164.606841 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -575.272954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555387 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.002 local terms energy: -144.067242 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -579.100314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.100314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433095 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.000 local terms energy: -152.058791 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -563.160022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417026 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.006 local terms energy: -158.874008 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.564 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -560.727117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.727117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074822 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.304 local terms energy: -142.354201 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -488.109198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.109198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.381424 (E_RNA) where: Base-Base interactions energy: -360.610 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.012 local terms energy: -132.759926 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -42.353 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -547.489543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.710439 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.049 local terms energy: -135.785391 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -47.462 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -611.122814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.122814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.516960 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.000 local terms energy: -168.572486 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -593.798153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.798153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221283 (E_RNA) where: Base-Base interactions energy: -442.508 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.002 local terms energy: -153.056845 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -588.610743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930939 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.044 local terms energy: -158.314614 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -591.601193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.976568 (E_RNA) where: Base-Base interactions energy: -436.015 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.577 local terms energy: -155.383843 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.782 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -587.282276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343191 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.005 local terms energy: -162.364375 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -568.205176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.831767 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.001 local terms energy: -145.971425 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.380 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -577.848967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.848967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.934783 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.290 local terms energy: -147.358954 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -554.576313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.265859 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.005 local terms energy: -145.430199 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -48.634 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: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -587.557606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721751 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.015 local terms energy: -160.750389 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.682 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: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -473.944242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.944242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.384932 (E_RNA) where: Base-Base interactions energy: -358.011 where: short stacking energy: -136.919 Base-Backbone interact. energy: -1.371 local terms energy: -122.002458 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 7.441 (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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -607.813091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.813091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.909859 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.000 local terms energy: -170.366437 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -603.870618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.030430 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.058 local terms energy: -170.533843 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.421 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -595.460930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.666883 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.126 local terms energy: -157.609449 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -51.091 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -581.591301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.591301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183708 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.003 local terms energy: -161.188592 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -591.420645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.420645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796499 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.007 local terms energy: -153.733307 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -570.433046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719542 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.001 local terms energy: -147.579414 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -50.098 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: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -558.501919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.649470 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.005 local terms energy: -133.046244 where: bonds (distance) C4'-P energy: -6.224 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -49.551 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -566.538599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.538599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.787441 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.239 local terms energy: -149.542817 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -558.263792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319194 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.002 local terms energy: -135.745808 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -497.053934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.053934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.408883 (E_RNA) where: Base-Base interactions energy: -376.764 where: short stacking energy: -145.512 Base-Backbone interact. energy: -0.394 local terms energy: -131.250625 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 11.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -609.568912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.568912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.605596 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.004 local terms energy: -167.534271 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -600.287358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468553 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.000 local terms energy: -166.259774 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.686 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -601.022089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751119 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.001 local terms energy: -164.731648 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -593.188244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.511753 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.001 local terms energy: -154.924638 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.531 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -580.446424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.446424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.705286 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.003 local terms energy: -152.405802 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -579.006717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.006717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365019 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.134 local terms energy: -151.342196 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -573.515496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.515496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709623 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.245 local terms energy: -141.650721 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -550.920713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.920713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.917179 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.212 local terms energy: -145.151907 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -555.748533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.748533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.836937 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.001 local terms energy: -144.663329 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.318 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: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -506.892592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.892592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.675157 (E_RNA) where: Base-Base interactions energy: -395.051 where: short stacking energy: -151.550 Base-Backbone interact. energy: 1.593 local terms energy: -128.369048 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 13.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -606.596968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.596968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.641799 (E_RNA) where: Base-Base interactions energy: -447.875 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.004 local terms energy: -159.551039 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -609.685213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.685213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.993107 (E_RNA) where: Base-Base interactions energy: -445.183 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.003 local terms energy: -164.807542 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -588.399877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567286 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.002 local terms energy: -161.053662 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -47.560 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -593.310866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.310866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.526952 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.004 local terms energy: -159.538757 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.216 (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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -585.058960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.253205 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.043 local terms energy: -156.799027 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.100 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -571.267045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.267045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569254 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.003 local terms energy: -139.969651 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -571.844740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.844740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.167627 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.001 local terms energy: -148.785731 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -562.563998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.563998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.078074 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.001 local terms energy: -158.388535 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -542.159798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.159798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.727286 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.006 local terms energy: -122.996311 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -7.643 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -539.607612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.607612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.879805 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.009 local terms energy: -137.255340 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -617.161150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.161150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.306914 (E_RNA) where: Base-Base interactions energy: -449.698 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.001 local terms energy: -167.618735 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -606.344337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.344337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.438670 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.002 local terms energy: -167.255163 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -603.538458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629783 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -165.853817 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -594.811384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084176 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.001 local terms energy: -159.188366 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -592.606540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.606540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058497 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.000 local terms energy: -166.027688 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -560.995183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.995183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.655466 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.127 local terms energy: -143.510784 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -566.906715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327896 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.000 local terms energy: -142.541004 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -46.771 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -567.937266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.471285 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.156 local terms energy: -155.985678 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -50.576 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: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -551.890629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.452535 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.012 local terms energy: -140.150000 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -535.799938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.799938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294448 (E_RNA) where: Base-Base interactions energy: -395.416 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.030 local terms energy: -140.848419 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -46.210 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -617.515146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.515146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.622518 (E_RNA) where: Base-Base interactions energy: -447.337 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.239 local terms energy: -170.046634 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -51.939 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -601.964445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.964445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048943 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.002 local terms energy: -168.930204 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -599.235651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.380023 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.001 local terms energy: -167.194859 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -589.325760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.568404 (E_RNA) where: Base-Base interactions energy: -438.672 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.001 local terms energy: -150.895181 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -580.883954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.101848 (E_RNA) where: Base-Base interactions energy: -422.729 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.001 local terms energy: -158.372097 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -49.225 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.361054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759048 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.012 local terms energy: -147.669593 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -563.319403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.319403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612318 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.001 local terms energy: -145.247155 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -572.258468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474294 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.577 local terms energy: -150.986131 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -553.656207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.656207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290340 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.268 local terms energy: -145.238196 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -545.886041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.663526 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.025 local terms energy: -139.410797 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -605.145408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.157898 (E_RNA) where: Base-Base interactions energy: -448.257 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.001 local terms energy: -158.511201 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -607.109017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.109017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386715 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.000 local terms energy: -162.517327 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -595.972145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.205793 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.001 local terms energy: -159.033457 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -49.957 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: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -586.428195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.703493 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.002 local terms energy: -154.096129 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -575.924643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.112858 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.044 local terms energy: -143.645858 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -570.257620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435843 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.177 local terms energy: -143.321583 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -563.186172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.186172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579276 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.459 local terms energy: -143.870726 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.442 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -560.800749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.800749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.109728 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.045 local terms energy: -142.290098 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -47.868 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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -567.679235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.679235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059717 (E_RNA) where: Base-Base interactions energy: -412.652 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.000 local terms energy: -155.407149 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.606 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: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -549.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988566 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.003 local terms energy: -137.545738 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -607.720441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.720441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.184080 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.012 local terms energy: -162.190118 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -598.633446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.633446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723071 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.005 local terms energy: -158.412673 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.713 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: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -606.056864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266722 (E_RNA) where: Base-Base interactions energy: -447.896 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.000 local terms energy: -158.369896 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -585.484350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.484350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595293 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.007 local terms energy: -152.257303 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -577.715748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.993999 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.001 local terms energy: -152.890867 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -564.971444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328197 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.003 local terms energy: -144.763979 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -47.184 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -570.754275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608945 (E_RNA) where: Base-Base interactions energy: -420.299 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.056 local terms energy: -151.254088 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -556.082198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.082198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705584 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.172 local terms energy: -145.465198 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -558.471044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.001535 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.003 local terms energy: -140.889667 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -542.870918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.870918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.509698 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.156 local terms energy: -137.121581 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -613.784983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.784983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.831913 (E_RNA) where: Base-Base interactions energy: -451.480 where: short stacking energy: -175.625 Base-Backbone interact. energy: -0.046 local terms energy: -162.305938 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -53.048 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -598.755255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.174873 (E_RNA) where: Base-Base interactions energy: -447.632 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.000 local terms energy: -151.542065 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -597.565135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.565135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.137378 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.201 local terms energy: -163.841086 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.705 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -572.127628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.127628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327691 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.058 local terms energy: -142.226999 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -572.178265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.178265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437541 (E_RNA) where: Base-Base interactions energy: -428.988 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.283 local terms energy: -143.167253 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -575.061841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.061841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.325652 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.004 local terms energy: -139.180168 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.462 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -576.794941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004763 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.002 local terms energy: -154.663419 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -556.549454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.549454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099804 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.002 local terms energy: -143.668076 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -547.009963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.009963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.259550 (E_RNA) where: Base-Base interactions energy: -410.311 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.281 local terms energy: -136.667287 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -46.352 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: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -546.504047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040926 (E_RNA) where: Base-Base interactions energy: -409.145 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.008 local terms energy: -137.888021 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -49.312 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -613.395145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.395145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.624226 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -172.514 Base-Backbone interact. energy: 0.440 local terms energy: -169.348694 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.727 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -603.630195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.860355 (E_RNA) where: Base-Base interactions energy: -447.786 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.002 local terms energy: -156.072038 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -48.751 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -604.299658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.299658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.479014 (E_RNA) where: Base-Base interactions energy: -444.475 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.001 local terms energy: -160.003254 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -577.881607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.881607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.325133 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.002 local terms energy: -151.554124 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -47.546 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: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -569.957193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.329600 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.284 local terms energy: -152.562683 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -578.235422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.235422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.741126 (E_RNA) where: Base-Base interactions energy: -415.832 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.291 local terms energy: -162.617650 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -575.125340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561789 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.002 local terms energy: -152.180325 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -545.019890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.309228 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.004 local terms energy: -140.505163 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -543.226100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.226100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.941857 (E_RNA) where: Base-Base interactions energy: -406.088 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.634 local terms energy: -137.224493 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -555.998848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122942 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -153.026 Base-Backbone interact. energy: 0.131 local terms energy: -145.771741 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -47.899 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -600.995821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.995821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.262658 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.006 local terms energy: -162.186782 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.223 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -604.987050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.987050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.363811 (E_RNA) where: Base-Base interactions energy: -445.253 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.049 local terms energy: -160.062032 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.295 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -584.035760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.035760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192163 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.008 local terms energy: -153.895346 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.438 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -588.741983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046195 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.000 local terms energy: -157.804866 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -568.790748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.232483 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.046 local terms energy: -150.079414 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -569.332969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.332969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.814079 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.004 local terms energy: -142.284234 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -47.052 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -557.588063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.588063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850929 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.001 local terms energy: -143.962048 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -578.917242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.917242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120035 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.004 local terms energy: -155.965104 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.906 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: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -551.386000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.386000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572818 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.012 local terms energy: -140.602828 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.715 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -538.381605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.381605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.589603 (E_RNA) where: Base-Base interactions energy: -405.191 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.003 local terms energy: -137.779687 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -609.203779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.203779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286521 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.005 local terms energy: -166.635068 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -606.118399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.118399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.367075 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.000 local terms energy: -167.429652 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -49.487 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -601.248398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.248398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417246 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.003 local terms energy: -163.881165 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.019 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -590.079047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.079047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.175882 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.000 local terms energy: -164.768610 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -573.930726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453983 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.019 local terms energy: -159.555533 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -47.348 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -562.793844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.107349 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.030 local terms energy: -151.991247 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -560.787423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.117224 (E_RNA) where: Base-Base interactions energy: -413.979 where: short stacking energy: -158.957 Base-Backbone interact. energy: 0.049 local terms energy: -147.495651 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -558.966034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260417 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.161 local terms energy: -144.033939 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -568.541919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.541919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780473 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.002 local terms energy: -153.274081 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -50.015 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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -552.257772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051211 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.030 local terms energy: -142.532904 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -607.793749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.793749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.144372 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.002 local terms energy: -166.522363 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -605.487027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.621013 (E_RNA) where: Base-Base interactions energy: -441.602 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.003 local terms energy: -164.016707 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -603.499071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969492 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.002 local terms energy: -164.362931 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -51.460 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: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -595.909986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.909986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353189 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.041 local terms energy: -163.307225 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -53.025 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -575.309701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.309701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586395 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.010 local terms energy: -154.817350 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -579.864792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.352853 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.123 local terms energy: -148.842963 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -567.305776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.305776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835361 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.002 local terms energy: -150.930449 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -566.991194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.991194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414435 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.002 local terms energy: -152.049220 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.064 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: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -567.113102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.494816 (E_RNA) where: Base-Base interactions energy: -420.385 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.044 local terms energy: -147.066234 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -51.716 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: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -548.835600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.835600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409058 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.278 local terms energy: -148.303905 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -606.464189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.464189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567523 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.123 local terms energy: -163.916035 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -599.345439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.345439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524479 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.000 local terms energy: -160.357530 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -589.545974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822686 (E_RNA) where: Base-Base interactions energy: -436.549 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -153.273191 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -591.663192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.663192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831922 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.011 local terms energy: -156.142860 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.308 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -572.098059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494256 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.005 local terms energy: -145.670206 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -578.428250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.428250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.802562 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.591 local terms energy: -157.729310 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -48.785 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -571.135299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192211 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.022 local terms energy: -142.549054 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -49.563 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: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -561.409493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.409493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584944 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.004 local terms energy: -145.027160 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -545.479595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.868642 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.122 local terms energy: -146.360467 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -535.391125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.391125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821062 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.005 local terms energy: -126.835141 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -607.748090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.957938 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.000 local terms energy: -168.244388 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -591.574122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.708555 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.002 local terms energy: -156.094444 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -596.999909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.999909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183546 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.006 local terms energy: -160.367494 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -585.954733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.954733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021866 (E_RNA) where: Base-Base interactions energy: -429.955 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.004 local terms energy: -156.062754 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -49.533 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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -587.783946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069673 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.000 local terms energy: -164.124706 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -561.283260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.761971 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.002 local terms energy: -133.153997 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -571.370380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523167 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.002 local terms energy: -143.087732 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -48.531 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -561.072952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.075122 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.156 local terms energy: -141.088460 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.229 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -542.157636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.987994 (E_RNA) where: Base-Base interactions energy: -406.890 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.050 local terms energy: -136.143344 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -534.054622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.600102 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.006 local terms energy: -129.097125 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -48.655 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: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -605.704889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.704889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820777 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.000 local terms energy: -167.060212 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -602.062362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.062362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.477095 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -174.018 Base-Backbone interact. energy: -0.003 local terms energy: -161.914830 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -51.784 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -594.648424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.086803 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.009 local terms energy: -158.044570 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -49.992 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -585.286753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559422 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.000 local terms energy: -154.954944 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -585.105491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.105491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326856 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.004 local terms energy: -155.928221 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -51.947 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: 423 Temperature: 1.150000 Total energy: -559.073982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.230857 (E_RNA) where: Base-Base interactions energy: -419.142 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.010 local terms energy: -141.120117 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -567.601282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.601282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.827694 (E_RNA) where: Base-Base interactions energy: -420.113 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.003 local terms energy: -147.712227 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -561.347294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.347294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762704 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.041 local terms energy: -148.052004 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -537.447919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.447919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645289 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.590 local terms energy: -127.072252 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -525.344369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.344369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.932760 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.001 local terms energy: -129.626115 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -608.962791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.138875 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.002 local terms energy: -169.809637 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -594.508207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783786 (E_RNA) where: Base-Base interactions energy: -437.569 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.002 local terms energy: -157.212681 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -603.522125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.758128 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.000 local terms energy: -173.056651 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -592.953039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.289928 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.001 local terms energy: -155.820072 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -49.326 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -583.385276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488929 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.003 local terms energy: -157.524548 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -52.032 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -563.582869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.582869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918558 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.046 local terms energy: -144.887796 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -568.071068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493622 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.001 local terms energy: -136.781865 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -569.452091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.452091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000777 (E_RNA) where: Base-Base interactions energy: -427.348 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.003 local terms energy: -142.649521 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -532.154855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.154855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.668619 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.005 local terms energy: -137.453889 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -45.505 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -529.880827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.880827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.584435 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.022 local terms energy: -135.890197 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -47.185 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: 425 Temperature: 0.900000 Total energy: -609.130514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.130514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.367979 (E_RNA) where: Base-Base interactions energy: -445.369 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.004 local terms energy: -164.389558 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -596.517859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.517859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.647701 (E_RNA) where: Base-Base interactions energy: -432.559 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.001 local terms energy: -164.088249 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.030 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -593.784002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.842096 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.002 local terms energy: -156.621125 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.929 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: 425 Temperature: 1.050000 Total energy: -591.890221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.890221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.013526 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.001 local terms energy: -161.047192 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -587.195760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394211 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.002 local terms energy: -149.357186 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -570.329618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.329618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.534232 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.043 local terms energy: -147.403321 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -540.901178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.901178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444941 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.340 local terms energy: -134.810762 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -520.935097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.935097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.232544 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.015 local terms energy: -126.870524 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -550.531383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834549 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.001 local terms energy: -135.879783 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -538.990599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.990599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.475894 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.240 local terms energy: -145.737393 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -46.955 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -606.308639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.427064 (E_RNA) where: Base-Base interactions energy: -448.247 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.001 local terms energy: -158.179556 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -608.113639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.113639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.165859 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.001 local terms energy: -167.618988 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.545 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -597.555021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896743 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.468 local terms energy: -167.782657 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -591.328473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444023 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.001 local terms energy: -159.338276 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.453 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: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -581.828075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.828075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967955 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.001 local terms energy: -152.678707 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.508 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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -581.126505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.126505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471573 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.002 local terms energy: -150.694309 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.391 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -536.264332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.264332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.025357 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -149.390 Base-Backbone interact. energy: -0.076 local terms energy: -140.139595 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -46.183 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -541.632406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.632406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.013956 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.003 local terms energy: -138.730673 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -554.291812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.291812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.034319 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.000 local terms energy: -150.722048 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -544.584596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.584596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.908046 (E_RNA) where: Base-Base interactions energy: -408.535 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.239 local terms energy: -136.133820 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -46.956 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: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -602.388846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.388846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.585391 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.006 local terms energy: -161.594026 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.383 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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -607.024630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.024630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.365838 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -176.336 Base-Backbone interact. energy: -0.045 local terms energy: -170.258577 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -602.392333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518730 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.001 local terms energy: -162.478323 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -51.989 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -587.283008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379565 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.710804 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -586.796432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.796432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960290 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.002 local terms energy: -153.829719 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -50.140 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -570.601252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.085956 (E_RNA) where: Base-Base interactions energy: -413.929 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.033 local terms energy: -157.123430 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -555.273754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.273754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.552442 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.578 local terms energy: -149.205911 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -568.855299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039197 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.003 local terms energy: -147.084162 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -548.975204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521826 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.016 local terms energy: -147.917665 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.406 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: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -558.981646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.981646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327589 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.006 local terms energy: -137.517950 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -47.568 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -614.376025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.376025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.732138 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.001 local terms energy: -165.046252 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -598.454843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534222 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.002 local terms energy: -156.478254 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.686 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -599.929571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.929571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211751 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.211 local terms energy: -159.858094 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -53.210 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -586.318815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800030 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.001 local terms energy: -160.908698 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -585.329294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918321 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.045 local terms energy: -156.550434 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.211 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: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -580.232255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.450408 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.005 local terms energy: -153.608652 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -50.777 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -549.428082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.428082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.827565 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.014 local terms energy: -133.219989 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -546.250462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.250462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816963 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.005 local terms energy: -139.736547 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -558.088896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.088896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348923 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.002 local terms energy: -139.252325 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.553 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: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -547.971477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.214471 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.041 local terms energy: -139.823622 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -48.205 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: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -611.341626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.341626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.523478 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.003 local terms energy: -168.357284 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.438 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -604.109091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.109091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.124115 (E_RNA) where: Base-Base interactions energy: -445.328 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.001 local terms energy: -160.063216 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -597.497851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.497851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593488 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -163.824645 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -588.208243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.208243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.633454 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.042 local terms energy: -156.170320 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -583.330514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.330514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.523217 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.001 local terms energy: -155.021367 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -552.575339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314905 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.200 local terms energy: -141.808434 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -567.200354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.200354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.978669 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -160.285 Base-Backbone interact. energy: 1.035 local terms energy: -148.897621 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -569.971785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.971785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173216 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.017 local terms energy: -141.541934 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -530.434066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.434066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.026520 (E_RNA) where: Base-Base interactions energy: -403.076 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.009 local terms energy: -127.941204 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -45.290 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: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -553.671943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.671943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.819248 (E_RNA) where: Base-Base interactions energy: -413.901 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.002 local terms energy: -139.916231 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -50.157 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -610.831884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.831884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188564 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.062 local terms energy: -174.569013 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.417 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: 430 Temperature: 0.950000 Total energy: -602.370126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.370126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.501172 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.001 local terms energy: -157.767212 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -593.129664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.129664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675730 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.575 local terms energy: -159.460922 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -597.070266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.070266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735236 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.001 local terms energy: -155.832039 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -581.996307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.996307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.230105 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.242 local terms energy: -150.993474 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.959 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -578.184712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.293880 (E_RNA) where: Base-Base interactions energy: -427.015 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.001 local terms energy: -151.377989 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -574.880687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248837 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.043 local terms energy: -152.386585 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.921 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -549.520279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.520279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100827 (E_RNA) where: Base-Base interactions energy: -398.196 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.004 local terms energy: -151.901066 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -557.760868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.760868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133947 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.122 local terms energy: -142.169508 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -534.271157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.271157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.393870 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.001 local terms energy: -140.382159 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -49.616 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -600.868604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.868604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.964216 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.006 local terms energy: -161.847064 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.662 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -602.752391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804564 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.002 local terms energy: -165.502360 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.745 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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -602.913914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.913914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.276639 (E_RNA) where: Base-Base interactions energy: -443.290 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.122 local terms energy: -160.045876 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -588.216665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414505 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.002 local terms energy: -150.659323 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -47.107 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: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -594.066715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.066715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.372422 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.001 local terms energy: -159.723418 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -52.079 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: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -584.811804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.811804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992898 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.001 local terms energy: -164.635586 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -569.205601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415553 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.004 local terms energy: -151.951377 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.544 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: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -571.818707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.098498 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.239 local terms energy: -147.162299 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -50.170 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -552.091969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.091969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.529345 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.002 local terms energy: -149.954297 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -539.563254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.563254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938997 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.001 local terms energy: -137.056687 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -48.486 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: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -607.905616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.905616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.012013 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.042 local terms energy: -164.987600 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.434 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -599.855464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.855464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029258 (E_RNA) where: Base-Base interactions energy: -446.113 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.002 local terms energy: -153.913449 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -595.641294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.641294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771488 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.004 local terms energy: -153.316453 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.974 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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -581.866583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.866583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.029769 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.001 local terms energy: -150.445250 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -587.150980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.150980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294413 (E_RNA) where: Base-Base interactions energy: -431.025 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.002 local terms energy: -156.267546 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.898 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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -568.329252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.329252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891579 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.001 local terms energy: -153.284483 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -586.941148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152582 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.122 local terms energy: -155.052704 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -552.140457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.140457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.647374 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.015 local terms energy: -143.083798 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -558.683062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.683062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403246 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.004 local terms energy: -141.908725 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -553.916684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.916684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.416423 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.041 local terms energy: -142.006376 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.967 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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -605.276074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.276074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.666440 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.013 local terms energy: -163.652337 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.526 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -610.138691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.138691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713641 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.123 local terms energy: -172.364513 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -593.387332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831205 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.279 local terms energy: -168.191694 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -586.373086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.687161 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.001 local terms energy: -150.089881 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -590.141981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.141981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683255 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.008 local terms energy: -154.727768 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -575.179487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.179487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563955 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.005 local terms energy: -149.901861 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.356 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -573.549531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.153526 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.000 local terms energy: -153.879610 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -559.168711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.168711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249643 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -162.746 Base-Backbone interact. energy: 0.782 local terms energy: -136.773838 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -565.828730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.828730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717635 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.042 local terms energy: -148.866730 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -548.519880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.519880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.167198 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.042 local terms energy: -146.734827 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -610.054579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.054579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.291350 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.000 local terms energy: -171.429595 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -49.276 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: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -602.966875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.160482 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.000 local terms energy: -170.788244 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -49.510 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: 434 Temperature: 1.000000 Total energy: -594.092635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.398469 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.004 local terms energy: -157.400922 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -577.289185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.289185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190687 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.189 local terms energy: -155.846275 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -579.887737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.887737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982425 (E_RNA) where: Base-Base interactions energy: -433.116 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.001 local terms energy: -146.865240 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -574.086976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.086976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.660440 (E_RNA) where: Base-Base interactions energy: -416.650 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.001 local terms energy: -158.009387 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -568.505561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.505561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.874091 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.126 local terms energy: -150.936323 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -569.152442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.152442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.630993 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.919 local terms energy: -149.904433 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -551.872902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.872902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315004 (E_RNA) where: Base-Base interactions energy: -415.013 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.007 local terms energy: -137.295217 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -48.663 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: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -554.227284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.703057 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.002 local terms energy: -139.427534 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -606.565316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.631275 (E_RNA) where: Base-Base interactions energy: -444.005 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.002 local terms energy: -162.624332 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -596.631157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.631157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798923 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.003 local terms energy: -157.904656 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.456 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -605.569067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.569067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.901204 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.239 local terms energy: -166.418859 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -51.059 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: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -587.142043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.237117 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.001 local terms energy: -149.347940 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.284 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -569.942299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216511 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.005 local terms energy: -147.066420 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.294 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: 435 Temperature: 1.150000 Total energy: -576.794296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938960 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.012 local terms energy: -150.357830 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.116 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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -574.072454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.072454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.306716 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.000 local terms energy: -161.343697 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.234 (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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -552.802043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.802043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.393366 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.588 local terms energy: -151.905003 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -531.810200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.810200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.465580 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.002 local terms energy: -149.752444 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -47.861 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: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -548.396513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.852301 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.077 local terms energy: -131.414238 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -603.708202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091018 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.002 local terms energy: -159.725745 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -598.767087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.767087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866610 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.122 local terms energy: -158.254444 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -592.419020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605068 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.295 local terms energy: -161.707170 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.157 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: 436 Temperature: 1.050000 Total energy: -592.497152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.497152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620437 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.002 local terms energy: -157.952074 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -48.019 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: 436 Temperature: 1.100000 Total energy: -586.098546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.098546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.354170 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.281 local terms energy: -153.213365 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.078 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -569.050763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.433755 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.005 local terms energy: -147.786313 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -49.720 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: 436 Temperature: 1.200000 Total energy: -567.577300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031490 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.024 local terms energy: -144.675895 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -50.164 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: 436 Temperature: 1.250000 Total energy: -558.794943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.794943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.390462 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.002 local terms energy: -142.766294 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -549.012222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.616350 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.000 local terms energy: -136.213715 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.548 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: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -565.617593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291840 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.000 local terms energy: -151.507744 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.346 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -605.730836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.730836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.798337 (E_RNA) where: Base-Base interactions energy: -446.364 where: short stacking energy: -174.206 Base-Backbone interact. energy: -0.122 local terms energy: -159.312120 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.391 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: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -605.836028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.305407 (E_RNA) where: Base-Base interactions energy: -439.341 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.001 local terms energy: -166.962778 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -586.380224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.380224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734827 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.002 local terms energy: -154.985168 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -594.343081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.343081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597619 (E_RNA) where: Base-Base interactions energy: -443.889 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.000 local terms energy: -150.707928 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -575.099582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.099582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298389 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.086 local terms energy: -148.156164 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -579.016129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.016129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239039 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.292 local terms energy: -159.617229 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -564.921441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.921441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.196227 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.014 local terms energy: -151.402171 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -563.087166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494432 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.125 local terms energy: -156.435307 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -563.967930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.967930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.006269 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.001 local terms energy: -140.850913 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -552.534837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045031 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.002 local terms energy: -156.291717 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -51.662 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -619.120033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.120033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.166804 (E_RNA) where: Base-Base interactions energy: -447.728 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.005 local terms energy: -171.433173 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -51.267 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -605.734236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.073922 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -169.669 Base-Backbone interact. energy: 0.618 local terms energy: -164.934454 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -597.128757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.128757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397276 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.048 local terms energy: -164.212846 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -51.258 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -589.217631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.217631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.375078 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.001 local terms energy: -154.362530 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -582.059561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.059561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440854 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.014 local terms energy: -145.073543 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -49.638 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: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -573.807529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337105 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.165 local terms energy: -153.346327 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -47.245 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: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -569.414499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.748206 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.260 local terms energy: -148.775226 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -561.337979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.337979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755850 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.002 local terms energy: -156.522835 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -569.413430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.413430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717448 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.238 local terms energy: -144.790874 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -47.214 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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -543.314580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.314580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.035551 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.315 local terms energy: -137.630769 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -605.765768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997350 (E_RNA) where: Base-Base interactions energy: -439.705 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.013 local terms energy: -166.279843 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.622 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -599.831029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.831029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999733 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.575 local terms energy: -156.176996 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -595.189023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.189023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456919 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.005 local terms energy: -159.086465 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -597.299004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596990 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.001 local terms energy: -160.492767 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -592.618565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.618565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.144594 (E_RNA) where: Base-Base interactions energy: -440.975 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -152.168128 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -554.196575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.196575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432341 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.281 local terms energy: -132.215674 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -47.977 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -567.429243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.429243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047925 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.002 local terms energy: -147.059705 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -555.980301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.980301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382928 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.004 local terms energy: -144.971527 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -554.377670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883648 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.013 local terms energy: -135.371743 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -49.059 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: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -546.707879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.707879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.410560 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.001 local terms energy: -131.814102 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -49.123 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: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -604.989351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.989351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237763 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.016 local terms energy: -163.804480 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -52.212 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -602.303781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.303781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348471 (E_RNA) where: Base-Base interactions energy: -441.343 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.001 local terms energy: -161.004462 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -594.919300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.919300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163761 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.002 local terms energy: -156.416334 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -587.204436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556356 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.002 local terms energy: -162.260024 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -563.001756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.511145 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.025 local terms energy: -145.081480 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -577.121810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431030 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.001 local terms energy: -156.168375 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.964 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: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -556.690084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.690084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109032 (E_RNA) where: Base-Base interactions energy: -403.639 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.009 local terms energy: -156.128541 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -557.192335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.192335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785567 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.173 local terms energy: -147.841036 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -49.168 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -559.804892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.804892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.965440 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.002 local terms energy: -137.340570 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -556.414655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.542073 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.009 local terms energy: -150.134560 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -47.892 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -606.802972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.121690 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.241 local terms energy: -166.049885 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -52.249 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -603.435408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525293 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.001 local terms energy: -170.270978 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -602.029187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.029187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547626 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -174.968 Base-Backbone interact. energy: -0.000 local terms energy: -161.786645 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -587.626520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781537 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.001 local terms energy: -159.531830 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -51.300 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -571.757075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244383 (E_RNA) where: Base-Base interactions energy: -415.814 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.003 local terms energy: -156.427838 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -579.686262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.686262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787721 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.001 local terms energy: -151.515913 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.412 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -572.178214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.178214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880077 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.023 local terms energy: -154.544884 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -556.548452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.811596 (E_RNA) where: Base-Base interactions energy: -414.818 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.002 local terms energy: -141.991347 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -548.740886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.740886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.983820 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -150.049 Base-Backbone interact. energy: 0.082 local terms energy: -144.494485 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -46.508 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -541.365288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.365288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.584794 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.002 local terms energy: -124.312636 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -6.036 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -49.199 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -614.967608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.967608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.377823 (E_RNA) where: Base-Base interactions energy: -446.531 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.000 local terms energy: -168.846110 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -596.188941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.454664 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.003 local terms energy: -161.258481 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -597.553918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.553918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.714625 (E_RNA) where: Base-Base interactions energy: -447.447 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.001 local terms energy: -150.374148 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -593.123946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.123946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587663 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.002 local terms energy: -162.732795 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -580.133146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.537557 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.003 local terms energy: -151.565007 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -566.661524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.661524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.966951 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.001 local terms energy: -147.921628 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.354 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -564.855622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.855622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.032604 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.044 local terms energy: -152.197433 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -47.943 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: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -559.443880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.965181 (E_RNA) where: Base-Base interactions energy: -413.620 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.001 local terms energy: -146.344632 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -548.343922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.343922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.683245 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.000 local terms energy: -141.153161 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -527.853720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.853720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547110 (E_RNA) where: Base-Base interactions energy: -389.168 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.005 local terms energy: -139.373723 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -613.561408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.561408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.623459 (E_RNA) where: Base-Base interactions energy: -448.132 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.000 local terms energy: -165.490868 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -608.726962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.726962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.787393 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.239 local terms energy: -166.886604 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -600.839189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.839189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.089510 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.001 local terms energy: -165.428046 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -584.249395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.339948 (E_RNA) where: Base-Base interactions energy: -429.935 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -154.404072 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.160 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -584.230252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.230252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502016 (E_RNA) where: Base-Base interactions energy: -430.955 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.001 local terms energy: -153.545218 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.654 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -572.230180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898768 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.309 local terms energy: -152.126172 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -572.750382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.750382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343039 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.007 local terms energy: -156.548047 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -563.613315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.835037 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.001 local terms energy: -147.028123 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -556.676755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.676755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.981654 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.001 local terms energy: -131.858372 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -532.345865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.345865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.953890 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.002 local terms energy: -129.913507 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -606.134727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.134727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.274321 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.001 local terms energy: -164.621101 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -594.626006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.764989 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.002 local terms energy: -158.852237 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.362 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: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -598.297348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555970 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.031 local terms energy: -156.175108 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -50.941 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: 444 Temperature: 1.050000 Total energy: -584.736307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.736307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875908 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.001 local terms energy: -152.665421 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -582.317700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661495 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.002 local terms energy: -159.981930 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.112 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -571.135414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383824 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.002 local terms energy: -141.943626 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -47.225 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -566.739688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.039902 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.009 local terms energy: -157.029698 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -559.416012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.416012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.670805 (E_RNA) where: Base-Base interactions energy: -410.604 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.307 local terms energy: -150.294119 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -546.729668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.729668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.324710 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.027 local terms energy: -147.112926 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.659 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -538.883747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.883747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.735658 (E_RNA) where: Base-Base interactions energy: -396.567 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.085 local terms energy: -143.083766 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -604.585136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.585136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.689555 (E_RNA) where: Base-Base interactions energy: -446.257 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.000 local terms energy: -158.432055 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.774 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -601.097274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.560319 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.008 local terms energy: -161.360882 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -599.683175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.884429 (E_RNA) where: Base-Base interactions energy: -432.036 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.619 local terms energy: -167.230114 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.772 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: 445 Temperature: 1.050000 Total energy: -580.342697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.134448 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.000 local terms energy: -155.445663 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.667 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -577.129459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.129459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396366 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.018 local terms energy: -153.289861 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -45.986 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -578.256765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.256765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650197 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.054 local terms energy: -153.738568 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -568.491911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.491911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739716 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.223 local terms energy: -148.383612 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -46.614 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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -567.637843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.141612 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.001 local terms energy: -145.225838 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -560.152565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.681183 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.314 local terms energy: -152.364393 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -47.919 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -538.478111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.478111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036581 (E_RNA) where: Base-Base interactions energy: -404.554 where: short stacking energy: -152.062 Base-Backbone interact. energy: 1.206 local terms energy: -135.688935 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -609.246575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.246575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360525 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.291 local terms energy: -164.156046 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -597.732943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.950486 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.075 local terms energy: -163.533149 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.327 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: 446 Temperature: 1.000000 Total energy: -587.113772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.113772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381064 (E_RNA) where: Base-Base interactions energy: -438.390 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.046 local terms energy: -148.944881 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -581.550262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721271 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.004 local terms energy: -151.748848 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.283 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -576.978595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.978595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065510 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.002 local terms energy: -150.699420 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -567.722824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.722824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.066209 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.602 local terms energy: -137.248742 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -566.014377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302825 (E_RNA) where: Base-Base interactions energy: -417.931 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.002 local terms energy: -148.369941 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -556.848007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.848007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.222706 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.001 local terms energy: -136.266471 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -550.336805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.336805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520775 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -154.372 Base-Backbone interact. energy: 2.473 local terms energy: -141.967503 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -557.430977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.430977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.739380 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.002 local terms energy: -133.894534 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -47.916 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -608.392590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.536696 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.000 local terms energy: -163.961000 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -604.818888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.010690 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.001 local terms energy: -164.599928 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.187 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: 447 Temperature: 1.000000 Total energy: -595.005630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.085052 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.000 local terms energy: -162.033667 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -581.184216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.184216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558237 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.007 local terms energy: -157.602403 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -589.968057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298965 (E_RNA) where: Base-Base interactions energy: -428.289 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.002 local terms energy: -162.008893 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -591.973145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.973145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305289 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.000 local terms energy: -161.763916 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -563.761314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.152014 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.002 local terms energy: -145.367233 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -565.048438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.048438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560407 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.575 local terms energy: -142.355160 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.511 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: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -560.802468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.802468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.355247 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.590 local terms energy: -153.830954 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -550.673381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.917305 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.003 local terms energy: -145.171514 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -606.406560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.533592 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.041 local terms energy: -161.735760 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -588.737900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046397 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.002 local terms energy: -157.108799 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -592.327062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696519 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -176.464 Base-Backbone interact. energy: -0.001 local terms energy: -155.320465 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.677 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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -580.140675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.140675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.466765 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.001 local terms energy: -162.834056 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.309 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: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -593.875747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067996 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.000 local terms energy: -156.212879 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.308 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: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -578.806360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.240850 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.001 local terms energy: -151.980162 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -567.858499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.858499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.079081 (E_RNA) where: Base-Base interactions energy: -421.123 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.001 local terms energy: -146.954980 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -47.844 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -562.147835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.147835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.281611 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.092 local terms energy: -141.853841 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -50.188 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -557.937936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.937936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478973 (E_RNA) where: Base-Base interactions energy: -411.994 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.159 local terms energy: -146.325963 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.692 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -547.955399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391576 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.001 local terms energy: -152.090929 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.047 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -607.653332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.653332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.740616 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.004 local terms energy: -160.229479 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -597.278531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.278531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677476 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.000 local terms energy: -169.630071 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.982 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -590.577718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.577718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.061028 (E_RNA) where: Base-Base interactions energy: -438.834 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.124 local terms energy: -153.740391 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -589.206937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.206937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636142 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.002 local terms energy: -152.925145 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -587.296688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.631285 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.001 local terms energy: -155.581130 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -585.377444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701191 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.049 local terms energy: -156.949733 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -574.174157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.174157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.848290 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.574 local terms energy: -155.653767 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.701 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: 449 Temperature: 1.250000 Total energy: -560.538497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.538497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.030143 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.002 local terms energy: -142.315123 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -543.081019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.081019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.316867 (E_RNA) where: Base-Base interactions energy: -421.045 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.002 local terms energy: -122.270032 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -46.491 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: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -544.897070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.897070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.607752 (E_RNA) where: Base-Base interactions energy: -401.977 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.008 local terms energy: -143.622971 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -48.432 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -608.946085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180513 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.002 local terms energy: -165.449915 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -604.682748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.682748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.976151 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.001 local terms energy: -163.743128 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -50.444 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -588.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545493 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.004 local terms energy: -159.253922 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -48.568 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -585.568531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717148 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.000 local terms energy: -151.719119 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -585.631806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.631806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960175 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.002 local terms energy: -155.225746 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -582.870516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344583 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.002 local terms energy: -155.246946 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -575.390138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703164 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.283 local terms energy: -141.099573 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -565.333810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.333810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837480 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.003 local terms energy: -152.485010 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -549.446450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.446450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.939191 (E_RNA) where: Base-Base interactions energy: -418.878 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.006 local terms energy: -131.327982 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -543.682136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.682136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.323468 (E_RNA) where: Base-Base interactions energy: -416.299 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.003 local terms energy: -128.021433 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -607.705322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.776533 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.001 local terms energy: -166.463514 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.974 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: 451 Temperature: 0.950000 Total energy: -602.528364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.745163 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.123 local terms energy: -165.039161 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -48.821 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -591.836086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.836086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.358734 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.131 local terms energy: -160.252055 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.702 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -591.200370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583607 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.151 local terms energy: -167.135159 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -50.650 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -581.682445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200599 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.000 local terms energy: -153.728699 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -578.078361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221081 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.003 local terms energy: -155.546422 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.254 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -567.548678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.053958 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.151 local terms energy: -152.060797 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.376 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -548.147418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715291 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.581 local terms energy: -138.016650 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -566.349023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.349023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418949 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.002 local terms energy: -152.729879 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.842 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -541.001973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.484304 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.094 local terms energy: -140.930973 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -49.753 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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -616.369558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.369558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.438004 (E_RNA) where: Base-Base interactions energy: -442.760 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.412 local terms energy: -173.266055 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -48.522 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -599.231164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393888 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.001 local terms energy: -163.632469 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.150 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: 452 Temperature: 1.000000 Total energy: -595.352041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.352041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378016 (E_RNA) where: Base-Base interactions energy: -445.924 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.000 local terms energy: -149.453187 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.601 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: 452 Temperature: 1.050000 Total energy: -592.215769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.215769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.327731 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.001 local terms energy: -159.082245 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.588 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -583.498153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.498153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926250 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.001 local terms energy: -154.174867 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -576.936812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237795 (E_RNA) where: Base-Base interactions energy: -423.722 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.003 local terms energy: -153.512702 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -553.305138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.534294 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.012 local terms energy: -141.165848 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -569.224486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.844794 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.002 local terms energy: -148.563623 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -553.818016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.818016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.497989 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.009 local terms energy: -140.441832 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -535.099881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.099881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.593680 (E_RNA) where: Base-Base interactions energy: -399.762 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.006 local terms energy: -135.825991 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -46.975 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -608.368376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644055 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.001 local terms energy: -171.173514 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -52.020 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: 453 Temperature: 0.950000 Total energy: -610.406493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.406493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586041 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.001 local terms energy: -168.157595 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -590.092896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.092896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.536570 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.001 local terms energy: -159.363364 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -26.168 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -591.557583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.557583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751829 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.007 local terms energy: -161.483829 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.604 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: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -583.845380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178989 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.001 local terms energy: -159.484699 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.290 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: 453 Temperature: 1.150000 Total energy: -574.267302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810264 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.005 local terms energy: -158.953795 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.626 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -554.686875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.686875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999827 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.005 local terms energy: -134.703236 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -561.046380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.046380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426614 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.001 local terms energy: -141.573726 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -565.407787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.407787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.527861 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.015 local terms energy: -150.886064 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -536.147831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.147831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.541238 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.052 local terms energy: -119.981756 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -11.622 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -48.540 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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -616.598269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.598269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.760756 (E_RNA) where: Base-Base interactions energy: -450.034 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.000 local terms energy: -167.027944 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.162 (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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.082267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.082267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.544623 (E_RNA) where: Base-Base interactions energy: -440.372 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.000 local terms energy: -166.172047 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -51.572 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -598.421047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.421047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421047 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.002 local terms energy: -165.013308 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -579.724394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.724394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984142 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.005 local terms energy: -151.588741 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -595.497462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.940225 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.002 local terms energy: -158.519084 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.473 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -571.957837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.381863 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.000 local terms energy: -151.600773 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -583.429026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.429026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644481 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.002 local terms energy: -150.604842 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.423 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -540.095780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.095780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.227992 (E_RNA) where: Base-Base interactions energy: -401.544 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.604 local terms energy: -138.080076 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -554.027655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.027655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258867 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -159.972 Base-Backbone interact. energy: 0.711 local terms energy: -139.275333 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -535.592858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.592858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.145934 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -149.558 Base-Backbone interact. energy: 0.193 local terms energy: -144.744611 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -610.899014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.899014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.915534 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.008 local terms energy: -167.821808 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -603.340627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464067 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.001 local terms energy: -162.865642 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -603.339238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.410457 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.219 local terms energy: -166.025605 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -593.929116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.929116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.215818 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.281 local terms energy: -156.328840 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -583.956829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.956829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.216475 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.001 local terms energy: -156.514649 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -569.395012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618930 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.004 local terms energy: -149.312705 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -555.559467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.559467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.810767 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.001 local terms energy: -146.712089 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -558.042207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.042207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419794 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.313 local terms energy: -135.835716 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -45.405 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: 455 Temperature: 1.300000 Total energy: -546.350130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.350130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.601224 (E_RNA) where: Base-Base interactions energy: -404.989 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.002 local terms energy: -143.865824 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -539.331785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.331785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.671372 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.003 local terms energy: -140.719507 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -609.653712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.653712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.030380 (E_RNA) where: Base-Base interactions energy: -446.098 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.002 local terms energy: -163.930492 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -601.631483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.631483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701813 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.004 local terms energy: -167.259978 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -614.320955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.320955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.499845 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -179.108 Base-Backbone interact. energy: -0.001 local terms energy: -170.433065 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -597.280077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.280077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.470624 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.000 local terms energy: -157.495135 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.718 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: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -593.166826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.166826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.402827 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -175.502 Base-Backbone interact. energy: -0.247 local terms energy: -162.224188 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -575.231533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.440849 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.246 local terms energy: -153.805828 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -51.027 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: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -568.241524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.241524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.372232 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.010 local terms energy: -142.916435 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -567.165495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442927 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.001 local terms energy: -143.406087 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -47.502 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -557.237738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.237738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.698493 (E_RNA) where: Base-Base interactions energy: -413.734 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.314 local terms energy: -144.318427 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -531.185772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.185772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.909372 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.006 local terms energy: -136.906024 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -610.683631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.683631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932945 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.001 local terms energy: -165.378863 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -606.908858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.908858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.076371 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.026 local terms energy: -166.926943 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.284 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -603.555050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782536 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.002 local terms energy: -169.180787 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -50.139 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: 457 Temperature: 1.050000 Total energy: -597.278996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.278996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.353951 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.003 local terms energy: -159.185804 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.968 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -580.726206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380280 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.020 local terms energy: -149.033329 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -572.715033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.715033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.970388 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.575 local terms energy: -159.274039 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -566.655438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059087 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.001 local terms energy: -143.693254 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -48.943 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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -565.902225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122561 (E_RNA) where: Base-Base interactions energy: -415.125 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.002 local terms energy: -150.996042 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -552.460617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.954231 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.403 local terms energy: -144.004554 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -543.519121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.519121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873193 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.007 local terms energy: -133.508981 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -48.411 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -612.161761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.161761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.315168 (E_RNA) where: Base-Base interactions energy: -443.441 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.002 local terms energy: -168.872353 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -608.057205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.057205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.260510 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.006 local terms energy: -166.173805 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -602.447330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.447330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.677215 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.369 local terms energy: -165.694179 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -602.825064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077583 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.001 local terms energy: -164.728570 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.324 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: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -576.409957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.409957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.563173 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.005 local terms energy: -150.257993 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -570.658592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.658592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.339186 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.022 local terms energy: -150.889412 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -579.392262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455966 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.001 local terms energy: -151.324357 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -561.309927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.309927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.772301 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.000 local terms energy: -149.020795 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -557.241552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629937 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.002 local terms energy: -138.969769 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -48.761 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -535.162751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.162751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.421270 (E_RNA) where: Base-Base interactions energy: -406.281 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.006 local terms energy: -129.134060 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -46.557 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: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -619.871993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.871993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.958908 (E_RNA) where: Base-Base interactions energy: -449.996 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.001 local terms energy: -169.962599 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -602.824966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.824966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860880 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.041 local terms energy: -160.774514 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -50.208 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: 459 Temperature: 1.000000 Total energy: -597.106169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.106169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.462465 (E_RNA) where: Base-Base interactions energy: -434.537 where: short stacking energy: -173.384 Base-Backbone interact. energy: -0.173 local terms energy: -162.753147 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.608728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128423 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.216 local terms energy: -149.724263 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.117 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -585.221182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.221182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361499 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.591 local terms energy: -154.683502 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -578.634685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711093 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.211 local terms energy: -143.665534 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -558.463545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.968662 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.001 local terms energy: -141.100487 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.987 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: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -566.177944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.177944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.730667 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.003 local terms energy: -148.304295 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -547.926718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.499849 (E_RNA) where: Base-Base interactions energy: -406.182 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.241 local terms energy: -143.420392 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -526.977192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.977192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.256522 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.003 local terms energy: -130.063005 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -609.599864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.599864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.706258 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.000 local terms energy: -167.368293 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -51.039 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -620.364094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.364094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.502961 (E_RNA) where: Base-Base interactions energy: -450.132 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.001 local terms energy: -170.370342 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -597.350443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.350443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.512038 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.039 local terms energy: -158.496622 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -597.375136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620224 (E_RNA) where: Base-Base interactions energy: -439.512 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.002 local terms energy: -158.106119 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.842 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -579.923789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.923789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.403712 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.001 local terms energy: -150.245009 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -582.124018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603436 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.003 local terms energy: -153.305768 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -50.310 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: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -561.846279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.846279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.779396 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.001 local terms energy: -151.257756 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -558.770711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.770711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182441 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.004 local terms energy: -147.425748 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -555.046291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243171 (E_RNA) where: Base-Base interactions energy: -415.663 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.002 local terms energy: -139.578101 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -49.650 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -531.432042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.432042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.197758 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.297 local terms energy: -128.314016 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -606.222273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.222273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307304 (E_RNA) where: Base-Base interactions energy: -447.953 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.041 local terms energy: -158.313191 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -607.245031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.245031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.405403 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.001 local terms energy: -166.564975 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -593.777156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.777156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.175974 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.089 local terms energy: -162.586007 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -587.216831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.310661 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.001 local terms energy: -155.987072 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.003 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: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -575.689806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916090 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.001 local terms energy: -151.091948 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -579.860291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.860291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010500 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.002 local terms energy: -146.677716 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -571.861097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.861097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080680 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.006 local terms energy: -150.400148 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -572.072143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.072143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.731248 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.123 local terms energy: -152.685205 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -50.056 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -560.168629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.168629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607510 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.003 local terms energy: -147.837353 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -47.549 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: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -533.107662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.107662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.866672 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.002 local terms energy: -140.523101 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -615.963434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.963434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.212400 (E_RNA) where: Base-Base interactions energy: -447.629 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.001 local terms energy: -168.582532 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -604.318244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.318244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411797 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.241 local terms energy: -162.103746 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -49.516 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -603.142030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.142030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403603 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.005 local terms energy: -163.940450 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -590.872154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.872154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295225 (E_RNA) where: Base-Base interactions energy: -438.459 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.002 local terms energy: -152.833917 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -583.660018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.789877 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.001 local terms energy: -150.205481 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -572.911812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.911812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299596 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.001 local terms energy: -147.931786 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -568.507707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.768662 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.001 local terms energy: -145.958609 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -51.427 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -565.109124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.109124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408821 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.003 local terms energy: -144.801200 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -556.610884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.126197 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.013 local terms energy: -137.575746 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -544.776153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.776153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.958279 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.008 local terms energy: -131.491352 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -46.927 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: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -608.292656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.292656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.533942 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.000 local terms energy: -166.673419 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -604.728331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.728331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.834597 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.005 local terms energy: -160.781373 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.905 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -590.423092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.864200 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.004 local terms energy: -157.189622 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.793 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -589.466277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.466277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.684478 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.002 local terms energy: -151.976495 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -578.904913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.904913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593835 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.001 local terms energy: -158.633088 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -566.688957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.688957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.999354 (E_RNA) where: Base-Base interactions energy: -415.837 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.015 local terms energy: -151.147746 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.665 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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -573.429086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.429086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586634 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.003 local terms energy: -135.555203 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -49.390 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -552.554015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.554015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820282 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.001 local terms energy: -134.667824 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -562.610677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746088 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.001 local terms energy: -148.757333 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -49.539 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -545.131536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.131536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.399899 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.337 local terms energy: -134.488523 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -47.780 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -608.742350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342704 (E_RNA) where: Base-Base interactions energy: -445.650 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.043 local terms energy: -163.649288 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.765 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -602.476815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.476815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.916787 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.001 local terms energy: -168.168239 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -52.810 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: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -594.623226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.623226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.144333 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.001 local terms energy: -161.512368 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.286 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: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -589.023061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144915 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.002 local terms energy: -159.560408 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -581.115169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223464 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.001 local terms energy: -151.132369 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -51.266 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -571.516051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283437 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.042 local terms energy: -154.418360 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.263 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -582.697252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.914460 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.332 local terms energy: -157.710459 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -570.085198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.085198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373715 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.001 local terms energy: -148.351025 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -558.956175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.956175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.602830 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.235 local terms energy: -148.524296 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -553.592460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.592460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643627 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.628 local terms energy: -144.634682 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -45.648 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -610.023038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.023038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.467028 (E_RNA) where: Base-Base interactions energy: -442.426 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.002 local terms energy: -168.038813 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.716 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -597.976823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.976823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132193 (E_RNA) where: Base-Base interactions energy: -440.337 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.001 local terms energy: -157.793911 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.038 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -593.650717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973773 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.156 local terms energy: -164.403028 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -583.115048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.606412 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.003 local terms energy: -165.438265 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -578.789036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140768 (E_RNA) where: Base-Base interactions energy: -427.725 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.586 local terms energy: -150.829498 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -593.210802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.210802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535746 (E_RNA) where: Base-Base interactions energy: -437.154 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.001 local terms energy: -156.380508 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.743 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -560.450511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.450511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.853671 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.003 local terms energy: -135.442784 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -569.839749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.961524 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.000 local terms energy: -145.831420 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -563.130496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.130496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.038548 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.004 local terms energy: -139.341734 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.103 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: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -546.971964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.971964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.914427 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.005 local terms energy: -147.493049 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -613.654051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.654051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.789477 (E_RNA) where: Base-Base interactions energy: -449.039 where: short stacking energy: -175.092 Base-Backbone interact. energy: -0.001 local terms energy: -164.749981 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.790 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: 466 Temperature: 0.950000 Total energy: -598.026945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.026945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169036 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.002 local terms energy: -152.706804 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -582.353100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.353100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518216 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.003 local terms energy: -153.084383 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -584.952297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.952297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.056409 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.000 local terms energy: -149.522816 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -50.331 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: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -581.986593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.986593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119469 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -154.430213 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -577.237681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.719766 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.002 local terms energy: -149.282614 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -580.933007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.025282 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.216 local terms energy: -149.485854 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.544 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: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -562.277350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.277350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.074628 (E_RNA) where: Base-Base interactions energy: -411.101 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.008 local terms energy: -151.965576 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -50.728 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -571.747866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.747866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.153139 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.017 local terms energy: -146.750596 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.767 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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -543.574728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.413427 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.244 local terms energy: -139.598239 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -615.522676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.522676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.605401 (E_RNA) where: Base-Base interactions energy: -453.065 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.000 local terms energy: -162.540383 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -51.887 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: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -597.313976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.313976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.641867 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.000 local terms energy: -159.551804 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -589.211020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.364540 (E_RNA) where: Base-Base interactions energy: -437.919 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.001 local terms energy: -151.444509 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -592.917889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.308626 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -173.854 Base-Backbone interact. energy: -0.003 local terms energy: -154.992235 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -580.936122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.111080 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.000 local terms energy: -157.183633 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -47.793 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: 467 Temperature: 1.150000 Total energy: -578.002114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.002114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.356051 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.002 local terms energy: -149.421127 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -48.186 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -563.219296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477168 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.060 local terms energy: -141.763409 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -553.318495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.318495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446358 (E_RNA) where: Base-Base interactions energy: -406.803 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.003 local terms energy: -146.639896 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -555.820710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.820710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245324 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.240 local terms energy: -147.552823 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -538.297336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.297336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588597 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.032 local terms energy: -140.766525 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -44.704 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: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -600.842908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129270 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.000 local terms energy: -160.902482 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -604.042671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.042671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199429 (E_RNA) where: Base-Base interactions energy: -448.911 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.001 local terms energy: -155.287503 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -589.336836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614514 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.104 local terms energy: -155.973365 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -588.933868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147366 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.001 local terms energy: -159.445771 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -581.405363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733800 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.532 local terms energy: -157.548238 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -591.968894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446553 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.004 local terms energy: -161.944297 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -51.399 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -564.306783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.306783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.365321 (E_RNA) where: Base-Base interactions energy: -411.359 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.011 local terms energy: -152.994965 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -548.170431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.569809 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.001 local terms energy: -139.538263 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -546.400744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.400744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820013 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.401 local terms energy: -141.780553 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.239 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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -551.819682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.283556 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.001 local terms energy: -148.172587 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.188 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: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -607.050690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.050690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.190819 (E_RNA) where: Base-Base interactions energy: -448.335 where: short stacking energy: -168.538 Base-Backbone interact. energy: 0.120 local terms energy: -158.975850 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -603.378304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.378304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.509860 (E_RNA) where: Base-Base interactions energy: -441.988 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.003 local terms energy: -161.518462 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -588.914522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235052 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.127 local terms energy: -161.488459 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.911 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: 469 Temperature: 1.050000 Total energy: -590.837338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.963306 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.000 local terms energy: -153.088002 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.246 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: 469 Temperature: 1.100000 Total energy: -592.915551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.005516 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.281 local terms energy: -152.598129 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -581.409670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.676398 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -167.569 Base-Backbone interact. energy: 0.273 local terms energy: -149.706646 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.145 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -562.001860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.660561 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.003 local terms energy: -139.942451 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -50.696 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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -559.745804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.117136 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.006 local terms energy: -146.375164 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -549.861060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400197 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.000 local terms energy: -151.106317 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -548.566354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.566354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.076033 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.004 local terms energy: -135.985224 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -49.400 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -605.178993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.178993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.368248 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.000 local terms energy: -168.647727 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.198 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -606.097631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.097631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.253384 (E_RNA) where: Base-Base interactions energy: -442.995 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.001 local terms energy: -163.257266 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -595.167460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374779 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.001 local terms energy: -155.618109 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.002 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: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -582.138687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484211 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.041 local terms energy: -155.241976 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.632 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -585.332962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.332962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488209 (E_RNA) where: Base-Base interactions energy: -437.929 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.004 local terms energy: -147.555690 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -577.442205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.442205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.487978 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.637 local terms energy: -152.126720 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -582.566914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.566914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703256 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.001 local terms energy: -144.238706 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -49.418 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: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -561.185105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441894 (E_RNA) where: Base-Base interactions energy: -416.914 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.065 local terms energy: -144.462400 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -566.285118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.535078 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.002 local terms energy: -158.841642 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.838 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: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -549.879718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.879718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.119490 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.004 local terms energy: -141.468999 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -609.636414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.636414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.716221 (E_RNA) where: Base-Base interactions energy: -440.150 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -169.564799 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.156 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: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -599.101032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.101032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247091 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.002 local terms energy: -162.565316 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -594.105419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.402523 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.279 local terms energy: -161.521797 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.202 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: 471 Temperature: 1.050000 Total energy: -598.465815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547997 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.122 local terms energy: -168.169046 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -583.314296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.459184 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.001 local terms energy: -159.235291 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.946 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -577.307193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.432391 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.001 local terms energy: -160.235819 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -48.862 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -570.261757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.531922 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.696 local terms energy: -151.304574 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -52.157 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -567.004331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.004331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.163670 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.006 local terms energy: -140.031835 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -558.366518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.366518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935930 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.002 local terms energy: -139.703288 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -48.406 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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -557.465751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.465751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.917652 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.169 local terms energy: -136.769434 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -47.760 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -600.454610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588373 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.001 local terms energy: -167.744142 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -598.618383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.618383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825309 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.000 local terms energy: -158.621051 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -602.922794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.055326 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -173.350 Base-Backbone interact. energy: -0.001 local terms energy: -165.278310 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -589.758670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843130 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.395 local terms energy: -151.285770 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -576.442472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.890655 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.002 local terms energy: -146.890298 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -568.140268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.515183 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.010 local terms energy: -146.605886 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -584.455274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803008 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.001 local terms energy: -161.628170 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -562.339497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.339497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.375230 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.002 local terms energy: -157.550501 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -549.456415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.456415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.884822 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.583 local terms energy: -141.797023 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -549.034522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.511153 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.001 local terms energy: -150.452766 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -600.919121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.919121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042166 (E_RNA) where: Base-Base interactions energy: -440.206 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.001 local terms energy: -160.834558 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -47.785 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: 473 Temperature: 0.950000 Total energy: -610.746518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.746518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.077481 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.001 local terms energy: -168.380095 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -588.851209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.167226 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.004 local terms energy: -150.909161 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -49.695 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: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -589.991192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.991192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.294049 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.000 local terms energy: -157.421499 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.894 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: 473 Temperature: 1.100000 Total energy: -583.460279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990040 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.279 local terms energy: -160.406847 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.447 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: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -586.939806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.939806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.172061 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.001 local terms energy: -151.581875 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -569.159863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.541521 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.003 local terms energy: -159.626045 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.422 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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -562.013878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.013878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.364342 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.043 local terms energy: -148.046851 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.350 (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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -551.609497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.609497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.874981 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.005 local terms energy: -131.269910 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -47.211 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: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -544.414592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.414592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.471922 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -157.299 Base-Backbone interact. energy: 0.341 local terms energy: -140.336775 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -46.927 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: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -604.150191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.150191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358611 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -171.796 Base-Backbone interact. energy: 0.385 local terms energy: -165.948518 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -52.093 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -597.847369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.847369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.011761 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.003 local terms energy: -158.775122 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -597.987351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049347 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.068 local terms energy: -164.646624 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -569.891040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.891040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118041 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.321 local terms energy: -141.893297 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -591.423959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.423959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880552 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.231 local terms energy: -158.591642 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.774 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: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -563.923051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.923051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.204120 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.293 local terms energy: -150.349958 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -562.693468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.693468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097839 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.489 local terms energy: -151.184143 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -564.219122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.517680 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.010 local terms energy: -149.747745 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -48.444 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: 474 Temperature: 1.300000 Total energy: -539.122047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.122047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.020889 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.016 local terms energy: -128.889273 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -537.052360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.052360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.260615 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.025 local terms energy: -128.631271 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -605.857025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083769 (E_RNA) where: Base-Base interactions energy: -445.107 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.000 local terms energy: -160.976228 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.007 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -608.355832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.629668 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.001 local terms energy: -164.149938 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.196 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -587.302782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.302782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578273 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.043 local terms energy: -150.501809 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.185 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: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -600.173237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455339 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.408 local terms energy: -158.361060 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -578.832616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.832616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.372392 (E_RNA) where: Base-Base interactions energy: -427.444 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.003 local terms energy: -151.925373 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -574.028555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.028555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426683 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.003 local terms energy: -152.606297 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -569.795447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.795447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905320 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.005 local terms energy: -148.177089 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -560.502396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.502396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.692882 (E_RNA) where: Base-Base interactions energy: -413.944 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.283 local terms energy: -146.465421 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -50.476 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: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -550.402427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.402427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.665491 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.004 local terms energy: -129.563412 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -544.634734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.329328 (E_RNA) where: Base-Base interactions energy: -401.076 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.001 local terms energy: -144.252533 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -45.338 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -605.731820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.731820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886396 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -177.869 Base-Backbone interact. energy: -0.165 local terms energy: -162.727299 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -600.476079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758998 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.000 local terms energy: -158.274691 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.469 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: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -599.417068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.417068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441413 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.003 local terms energy: -161.657596 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -593.554090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.554090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891451 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.455 local terms energy: -154.732388 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.878 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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -584.116755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.116755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221422 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.282 local terms energy: -156.333186 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -563.131498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171543 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.003 local terms energy: -135.785108 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -48.518 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -578.249164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.249164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380199 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.239 local terms energy: -153.753817 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -559.482771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.482771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.875495 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.002 local terms energy: -142.783644 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -552.363962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.363962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733255 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.002 local terms energy: -127.593675 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -47.897 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: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -541.322248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.322248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.955787 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.010 local terms energy: -145.943918 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -613.685098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.685098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.876341 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.001 local terms energy: -171.511908 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.005 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: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -609.920740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.920740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.955467 (E_RNA) where: Base-Base interactions energy: -446.778 where: short stacking energy: -171.863 Base-Backbone interact. energy: 0.394 local terms energy: -163.571402 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -594.290524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.290524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383691 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.056713 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.406 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: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -578.945611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485561 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.002 local terms energy: -158.515532 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.696 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: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -579.558797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.558797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753027 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.038 local terms energy: -149.301977 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -575.529841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.529841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.740591 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.002 local terms energy: -150.165142 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -568.507444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.840517 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.005 local terms energy: -143.166879 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -556.931577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.518424 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.045 local terms energy: -149.872503 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -48.206 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: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -562.925565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158982 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.004 local terms energy: -149.223546 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -540.882689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.882689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.359597 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.011 local terms energy: -143.765527 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -613.613374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.613374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.686827 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.079 local terms energy: -170.570826 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -601.841558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.841558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.948413 (E_RNA) where: Base-Base interactions energy: -448.589 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.000 local terms energy: -153.359297 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -600.033494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344683 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.002 local terms energy: -165.543080 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -52.056 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: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -592.275827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356158 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.015 local terms energy: -158.314173 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.080 (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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -587.260909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.260909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.417069 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.004 local terms energy: -160.781200 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -51.058 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: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -585.387580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.387580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.795865 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.125 local terms energy: -161.243175 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -573.654875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955599 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.002 local terms energy: -157.576751 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -48.378 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -564.970271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401698 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.004 local terms energy: -143.868402 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -546.952378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.952378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356981 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.023 local terms energy: -129.264311 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -48.390 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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -531.621991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.621991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082543 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.021 local terms energy: -141.517529 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -614.195241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.195241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.329109 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.122 local terms energy: -168.992076 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -607.544112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.544112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.062927 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.000 local terms energy: -162.252865 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.590 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: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -594.611533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025046 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.002 local terms energy: -162.358389 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -586.445591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.445591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.702297 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -169.016 Base-Backbone interact. energy: 0.918 local terms energy: -158.440217 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -583.841173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.841173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.195586 (E_RNA) where: Base-Base interactions energy: -428.873 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.002 local terms energy: -155.320401 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.886 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -587.248773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478872 (E_RNA) where: Base-Base interactions energy: -435.585 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.001 local terms energy: -151.892563 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -49.402 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: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -577.170863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.170863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538810 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.001 local terms energy: -147.006714 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -49.440 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: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -566.661395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.661395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769795 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.218 local terms energy: -147.363637 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.787 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -560.105280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.366670 (E_RNA) where: Base-Base interactions energy: -423.300 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.003 local terms energy: -137.062895 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -51.260 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: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -535.751784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.751784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.982925 (E_RNA) where: Base-Base interactions energy: -393.396 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.002 local terms energy: -142.928511 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -614.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.570555 (E_RNA) where: Base-Base interactions energy: -451.650 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.001 local terms energy: -163.071425 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -610.382480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.382480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.546489 (E_RNA) where: Base-Base interactions energy: -442.119 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -168.426914 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -51.541 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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -603.304284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.304284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.521746 (E_RNA) where: Base-Base interactions energy: -447.808 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.001 local terms energy: -155.772082 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -587.332174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660867 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.000 local terms energy: -148.718033 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.522 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -584.410395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.410395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.712654 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.002 local terms energy: -167.482178 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.333 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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -578.700150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.822318 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.001 local terms energy: -150.501379 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -568.643064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996976 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.005 local terms energy: -153.545707 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -569.072676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.072676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.413923 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.004 local terms energy: -148.666440 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -47.300 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: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -550.528656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.528656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.835302 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.237 local terms energy: -127.479067 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -531.787364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.028225 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.001 local terms energy: -125.511736 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -46.033 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: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -617.450175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.450175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.765438 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.001 local terms energy: -175.015974 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -607.228880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.228880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289346 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.000 local terms energy: -167.102109 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -597.186853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.186853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.816332 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.124 local terms energy: -156.183991 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -580.314877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653093 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.001 local terms energy: -155.688277 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -591.825966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303796 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.575 local terms energy: -151.327922 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.742 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: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -581.125271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.397711 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.239 local terms energy: -155.975421 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.272 (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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -569.934178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321578 (E_RNA) where: Base-Base interactions energy: -405.624 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.510 local terms energy: -164.187568 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -570.786416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.786416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282556 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.279 local terms energy: -150.789386 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -546.333354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.333354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.897091 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.749 local terms energy: -133.002141 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -527.922571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.922571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.294412 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.002 local terms energy: -133.633629 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -45.368 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -607.379646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.787825 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -175.826 Base-Backbone interact. energy: -0.003 local terms energy: -162.360493 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -607.662851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.662851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863183 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.001 local terms energy: -169.847372 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -598.326789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.326789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.447271 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.001 local terms energy: -163.856841 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.313 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: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -586.338753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.338753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.788367 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.165 local terms energy: -151.503732 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -585.618217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.618217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035731 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.001 local terms energy: -149.245749 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.845 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: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -580.853374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980292 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.001 local terms energy: -160.564591 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.556 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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -569.334780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506634 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.005 local terms energy: -137.031764 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.348 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -569.590042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.904009 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.412 local terms energy: -147.379828 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -47.172 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: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -560.670419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.670419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188936 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.007 local terms energy: -141.737673 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -558.301096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.301096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434189 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.003 local terms energy: -138.421697 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.169 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: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -616.976988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.976988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.079573 (E_RNA) where: Base-Base interactions energy: -447.807 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.002 local terms energy: -169.270018 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -50.270 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -601.422166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855910 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.240 local terms energy: -158.529674 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.163 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: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -603.555760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.021011 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.000 local terms energy: -167.572177 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -598.274185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.274185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566495 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.020 local terms energy: -162.969622 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -52.371 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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -579.094527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.501917 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.157 local terms energy: -159.995128 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -49.852 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -580.574724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.574724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267274 (E_RNA) where: Base-Base interactions energy: -427.900 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.004 local terms energy: -153.363210 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -571.333613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.333613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.687967 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.002 local terms energy: -155.033621 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -48.382 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: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -551.243728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.243728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.566821 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.055 local terms energy: -144.833340 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -555.544838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.544838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.370214 (E_RNA) where: Base-Base interactions energy: -418.067 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.007 local terms energy: -138.296518 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -545.679271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.679271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.150780 (E_RNA) where: Base-Base interactions energy: -404.300 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.004 local terms energy: -141.846240 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.197 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: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -611.945802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.945802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.187339 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.000 local terms energy: -170.396123 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -605.250155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.250155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538972 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.001 local terms energy: -167.489533 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -597.023838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.023838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235672 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.003 local terms energy: -158.199394 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -598.054079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.527193 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.002 local terms energy: -163.919679 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -51.651 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: 484 Temperature: 1.100000 Total energy: -574.554585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797132 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.003 local terms energy: -149.185131 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -573.510553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.510553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.992627 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.001 local terms energy: -150.571745 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -581.648664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.648664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808254 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.005 local terms energy: -156.785505 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.160 (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: 484 Temperature: 1.250000 Total energy: -556.627636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.627636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038859 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.020 local terms energy: -143.317306 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -47.534 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: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -562.129229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.129229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.328331 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.001 local terms energy: -143.650315 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -48.239 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: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -548.946758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.946758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467621 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.002 local terms energy: -138.295138 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.203 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: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -613.126642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.126642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.183673 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.122 local terms energy: -163.493249 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -608.423077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.423077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.557153 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.002 local terms energy: -174.417264 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -593.789117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075512 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.006 local terms energy: -157.350279 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -593.054435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.054435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.392321 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.002 local terms energy: -162.233902 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -574.183879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.183879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108093 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.007 local terms energy: -154.903478 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -577.631043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.780436 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.044 local terms energy: -145.714278 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -564.321052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702283 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.002 local terms energy: -140.911589 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -556.559988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.559988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919068 (E_RNA) where: Base-Base interactions energy: -410.846 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.802 local terms energy: -145.271040 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.554 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: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -551.988410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.988410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162588 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.001 local terms energy: -142.653630 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -538.216693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.216693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.523884 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.002 local terms energy: -133.090118 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -43.952 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: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -611.607063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.607063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.788703 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.001 local terms energy: -168.526755 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -52.297 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -611.089332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.089332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.183635 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.004 local terms energy: -170.462431 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -600.730858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005796 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.001 local terms energy: -155.884050 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -51.682 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: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -587.634914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803426 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.000 local terms energy: -154.956504 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -51.247 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: 486 Temperature: 1.100000 Total energy: -584.361689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.361689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524092 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -161.867 Base-Backbone interact. energy: 0.221 local terms energy: -157.613986 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -572.413245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.413245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.909024 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.002 local terms energy: -152.130412 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -567.271148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.271148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596361 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.001 local terms energy: -148.102159 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -560.688997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.688997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959333 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.028 local terms energy: -149.710163 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -560.121663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.121663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365455 (E_RNA) where: Base-Base interactions energy: -403.942 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.575 local terms energy: -155.848230 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.470 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: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -530.341894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.341894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.498722 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.001 local terms energy: -131.126914 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -608.611114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.611114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.866375 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.002 local terms energy: -167.852581 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -52.324 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -600.962569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.965638 (E_RNA) where: Base-Base interactions energy: -443.928 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.001 local terms energy: -157.245310 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -598.867484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.867484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.031965 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -168.662 Base-Backbone interact. energy: 2.002 local terms energy: -167.111549 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -51.892 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: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -593.648850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.080925 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.001 local terms energy: -167.027794 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -582.516586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.516586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925474 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.374 local terms energy: -157.900697 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -573.062932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.174017 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.001 local terms energy: -145.791091 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -563.752495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.199995 (E_RNA) where: Base-Base interactions energy: -417.232 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.170 local terms energy: -146.797783 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -49.045 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: 487 Temperature: 1.250000 Total energy: -572.984278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.984278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151230 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -162.659 Base-Backbone interact. energy: 0.247 local terms energy: -149.237877 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -48.742 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: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -556.254729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.254729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.397446 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.577 local terms energy: -137.272655 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.145 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -541.576345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.576345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.059465 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.004 local terms energy: -133.076465 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.351 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: 488 Temperature: 0.900000 Total energy: -614.716044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.716044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.872762 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -174.982 Base-Backbone interact. energy: -0.001 local terms energy: -165.663901 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -604.990522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.990522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.205545 (E_RNA) where: Base-Base interactions energy: -446.126 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.002 local terms energy: -159.077633 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -590.999731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.999731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214063 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.002 local terms energy: -150.408438 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.983 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: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -590.074523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.074523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145914 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.004 local terms energy: -155.250415 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -588.598766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052459 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.001 local terms energy: -158.271347 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -572.065318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.065318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269139 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.003 local terms energy: -151.507495 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -572.079102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426434 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.001 local terms energy: -142.019155 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -49.467 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: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -564.638892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.638892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.169517 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.047 local terms energy: -139.073393 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -549.343974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.343974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442147 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.040 local terms energy: -128.940032 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -45.373 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: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -559.726755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.726755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.099209 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.001 local terms energy: -144.265459 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.797 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: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -610.967447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.967447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148344 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.001 local terms energy: -170.560698 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -598.189665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386093 (E_RNA) where: Base-Base interactions energy: -434.468 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.001 local terms energy: -163.916703 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -603.991024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.090848 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.001 local terms energy: -166.295542 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -593.243249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461625 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.042 local terms energy: -155.901033 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -589.889349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.223456 (E_RNA) where: Base-Base interactions energy: -427.896 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.001 local terms energy: -162.326755 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.598 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: 489 Temperature: 1.150000 Total energy: -585.911184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.911184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.292533 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.290 local terms energy: -158.965746 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -562.767167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.767167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562205 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.596 local terms energy: -153.169383 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -561.067794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521256 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.001 local terms energy: -139.909650 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -550.270838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945615 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -140.207957 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -46.413 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -561.599641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.599641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357147 (E_RNA) where: Base-Base interactions energy: -418.018 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.002 local terms energy: -144.642176 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -612.885281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.885281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.046187 (E_RNA) where: Base-Base interactions energy: -446.760 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.003 local terms energy: -166.283385 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -602.866300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.866300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951979 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -173.631 Base-Backbone interact. energy: -0.002 local terms energy: -165.512982 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -47.335 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: 490 Temperature: 1.000000 Total energy: -610.673649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.673649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.673649 (E_RNA) where: Base-Base interactions energy: -449.326 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.006 local terms energy: -161.341669 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -573.577867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909370 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.004 local terms energy: -138.423744 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -580.674072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.105726 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.367 local terms energy: -159.341154 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -584.862851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.862851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.259962 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.001 local terms energy: -154.453615 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -561.289667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487599 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.004 local terms energy: -128.746331 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -561.175990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.452090 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.006 local terms energy: -143.170685 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -555.412190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.695197 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.290 local terms energy: -140.556420 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -533.993990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.993990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.180865 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.029 local terms energy: -135.450468 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -44.600 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -605.305556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.305556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.553661 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.002 local terms energy: -166.455343 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -609.113210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.113210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.296200 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.123 local terms energy: -167.305954 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.726 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: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -587.635386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.635386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.311497 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.013 local terms energy: -153.942583 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -601.014378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.014378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.411014 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.009 local terms energy: -166.156054 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -573.621333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.621333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.858264 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.001 local terms energy: -154.560145 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -49.113 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: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -551.951792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.951792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.365159 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.003 local terms energy: -152.876386 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.135 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: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -572.882944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112623 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.017 local terms energy: -145.974954 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -559.989583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.989583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072450 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.043 local terms energy: -145.328441 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -554.192813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.346371 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.006 local terms energy: -142.750303 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -533.188188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.188188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.085745 (E_RNA) where: Base-Base interactions energy: -389.738 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.004 local terms energy: -144.344631 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -45.642 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)